29608-05-7|4-(Piperidin-1-ylmethyl)aniline| Ambeed

Structure of 29608-05-7

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Quality Control of [ 29608-05-7 ] Purity: 95% SDS Specification

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Product Details of [ 29608-05-7 ]

CAS No. :	29608-05-7
Formula :	C₁₂H₁₈N₂
M.W :	190.29
SMILES Code :	NC1=CC=C(CN2CCCCC2)C=C1
MDL No. :	MFCD03422516
InChI Key :	DRYFDUUAYSVNSN-UHFFFAOYSA-N
Pubchem ID :	846150

Safety of [ 29608-05-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H319
Precautionary Statements:	P305+P351+P338

Computational Chemistry of [ 29608-05-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.5
Num. rotatable bonds	2
Num. H-bond acceptors	1.0
Num. H-bond donors	1.0
Molar Refractivity	64.54
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	29.26 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.31
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.92
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.73
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.01
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.18
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.03

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.41
Solubility	0.733 mg/ml ; 0.00385 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.16
Solubility	1.32 mg/ml ; 0.00695 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.17
Solubility	0.129 mg/ml ; 0.000676 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	Yes
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.1 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	1.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.05

Application In Synthesis of [ 29608-05-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 29608-05-7 ]

[ 29608-05-7 ] Synthesis Path-Downstream 1~35

1
[ 29608-05-7 ]
[ 59507-44-7 ]
[ 56-81-5 ]
6-piperidinomethyl-quinoline [ No CAS ]

References: [1]Journal of the Chemical Society,1935,p. 1143.

2
[ 136918-14-4 ]
[ 50-00-0 ]
[ 29608-05-7 ]
[ 108176-89-2 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.

3
[ 59-49-4 ]
[ 50-00-0 ]
[ 29608-05-7 ]
[ 108176-83-6 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.

4
[ 583-39-1 ]
[ 50-00-0 ]
[ 29608-05-7 ]
[ 108176-92-7 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.

5
[ 50-00-0 ]
[ 19932-84-4 ]
[ 29608-05-7 ]
[ 108176-86-9 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.

6
[ 29608-05-7 ]
[ 145531-28-8 ]
3,6-diazido-9-<<4-(piperidinylmethyl)phenyl>amino>acridine hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 1486 - 1494.

7
[ 59507-44-7 ]
[ 29608-05-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With platinum(IV) oxide; hydrogen; In ethanol; under 2585.81 Torr; for 16h;	General procedure: These amines were required for the syntheses of 4 and 20 respectively. To a solution of 4-nitrobenzylchloride (1 mmol) in anhydrous THF (3 mL) was added 1-methylpiperazine or piperidine (1 mmol) and triethylamine (1.5 mmol, 0.21 mL). The solution was heated at 70 C overnight. The reaction mixture was then extracted with dichloromethane and water. The organic fractions were combined, dried over anhydrous Na2SO4, and concentrated under reduced pressure. The residue was purified by column chromatography (hexane/EA 1:4) and characterized by 1H NMR (Supplementary Information). It was dissolved in 10 mL ethanol, PtO2 (0.01 g) was added under nitrogen. Hydrogenation was carried out on a Parr hydrogenator at 50 psi for 16 h. The catalyst was then removed by filtration and the filtrate was concentrated in vacuo to give the amine in quantitative yield.
92%	With palladium on activated charcoal; hydrogen; In methanol; for 6h;	11c (2.20 g, 10 mmol) was dissolved in a methanol solvent,Under nitrogen protection, 200 mg of Pd / C was added,And then through the H2 reaction,6h after the reaction is complete.Filter, collect the filtrate, concentrate,To give 1.75 g of a solid. Yield 92%.
84%		NaB(OAc)3H (6.6 mmol, 1.4 g) was added to a mixture of 4-nitro-benzaldehydeCompound 4a (6.0 mmol, 0.9 g), piperidine Compound 5a (9.0 mmol, 0.9 mL) and glacialacetic acid (5 drops) in CH2C12 (50 mL) and the resulting suspension was stirred at r.t.overnight. The reaction mixture was made basic with a 2N NaOH solution and extracted withCH2C12. The organic layer was washed with brine, then separated and dried over Na2SO4. Thedrying agent was filtered and the solvent was removed in vacua. The product was purified byflash column chromatography (10:1 EtOAciMeOH) to yield l-(4-nitro-benzyl)-piperidineCompound 5b as a yellow oil (0.89 g, 67% yield). MS m/e 221 (M+H, 100%).; SnCl2.2H2O (10.0 mmol, 2.25 g) was added to a sqlution of Compound 5b (5.0 mmol,i ?'' ' .1.1 g) in EtOH (25 mL) at r.t. and a mild exotherm was observed. The resulting yellowsolution was stirred for 2 days then the solvent was removed in vacuo. The residue was madebasic with a 2N NaOH solution and the aqueous layer was extracted with CH2C12 (2 X 25 mL).The combined organic layers were dried over Na2SO4 then filtered and the solvent wasremoved in vacuo to provide 4-piperidin-l-ylrnethyl-phenylamine Compound 5c as an orange-yellow oil (0.8 g, 84% yield), which was used in the next step without further purification. MSm/e 191 (M+H, 100%).; A solution of 3-(3,4-dichloro-phenyl)-acryloyl chloride Compound 5d (0.21 mmol,0.05 g) in THF (1.0 mL) was added dropwise via syringe to a solution of Compound 5c (0.21mmol, 0.04 g) and Et3N (5.1 mmol, 0.7 mL) in THF (4 mL) at 0C. The resulting suspensionwas allowed to warm to r.t. overnight, then made basic with a 2N NaOH solution and extractedwith EtOAc (25 mL). The aqueous layer was extracted with EtOAc (2 X 10 mL). The organiclayers were washed with brine, dried over Na2SO4 and then filtered. The solvent was removedin vacuo to yield 3-(3,4-dichloro-phenyl)-N-(4-piperidin-l-ylmethyl-phenyl)-acrylamideCompound 5e as a yellow solid. The product was purified by preparative TLC (10:1EtOAc:MeOH; Rf 0.4) to yield a yellow oil which was converted to the hydrochloride salt bydissolving a solution of Compound 5e in CHjCU with a solution of HC1 in Et2O, followed byremoval of the solvent (0.05 g, 60%). MS m/e 389 (M+H, 100%).; lodomethane (0.5 mL) was added to a solution of Compound Se (0.06 mmol, 0.025 g)in acetone (1.0 mL) and acetonitrile (1.0 mL) at r.t. The resulting solution was allowed to standovernight, after which a yellow precipitate was observed. The solvent was removed in vacuaand the yellow solid was washed with Et2O (2 X 1 mL) to provide Compound 53 as a yellowsolid (0.03 g, 89%). MS m/e 530 (M, 100%).

78%	With hydrogenchloride; tin; at 70℃; for 2h;	General procedure: To a solution of 1-(chloromethyl)-4-nitrobenzene 1 (2mmol, 1 equiv.) in toluene was added slowly the corresponding dialkylamine or tert-butylamine (10mmol, 5 equiv.). The mixture was stirred under reflux for 4-5h and monitored by TLC using solvent mixture Hex/AcOEt (7:3). The reaction mixture was then cooled to room temperature, the solvent and the unreacted alkyl (dialkyl)amine was evaporated under reduced pressure to give a yellow-white solid of 1-(alkyl (dialkyl)amine-methyl)-4-nitrobenzenes 2a-e (see 1H-NMR and 13C-NMR data in supplementary data from page 8 to page 23), which was pure enough to proceed with the oxidation step. These 1-(dialkylaminemethyl)-4-nitrobenzene 2a-e (2mmol, 1 equiv.) were treated with a solution of hydrochloric acid (20mmol) and tin powder (6mmol, 3 equiv.) under reflux for 2h. The reaction mixture was then cooled to room temperature and neutralized carefully with sodium hydroxide solution (aq. 10%) and extracted with dichloromethane (3×20mL). The organic lawyer was washed with distilled water, dried using anh. MgSO4, filtered and the solvent evaporated under reduced pressure to give the aniline product, which was purified by flash chromatography column using as eluent dichloromethane: methanol (9/1) to give a yellow-orange compound 3a-e.
75%	With hydrogen;nickel; In methanol; at 20℃; under 2250.23 Torr; for 1.41667h;	[00922] 37.0 g of 4-(piperidin-1-yl-methyl)-nitrobenzene are dissolved in 300 ml of methanol, 8.0 g of Raney nickel are added and the mixture is hydrogenated for 85 minutes with 3 bars of hydrogen at room temperature. The catalyst is filtered off and the filtrate is evaporated down. [00923] Yield: 24.0 g (75% of theory), Rf value: 0.4 (silica gel, methylene chloride/methanol=9:1) C12H18N2. [00924] ESI mass spectrum: m/z=191 [M+H+].
75%	With hydrogen;nickel; In methanol; at 20℃; under 2250.23 Torr; for 1.41667h;	37.0 g of 4-(piperidin-1-yl-methyl)-nitrobenzene are dissolved in 300 ml of methanol, 8.0 g of raney nickel are added and the mixture is hydrogenated for 1 hour 25 minutes with 3 bar hydrogen at ambient temperature.. The catalyst is filtered off and the filtrate is concentrated by evaporation. Yield: 24.0 g (75% of theory), Rf value: 0.4 (silica gel, methylene chloride/methanol=9:1) C12H18N2 ESI mass spectrum: m/z=191 [M+H+]
59%	With 5%-palladium/activated carbon; hydrogen; In methanol; at 20℃;	General procedure: To a solution of 1-(bromomethyl)-4-nitrobenzene 4 (1.0 g, 4.6 mmol) in 15 mL acetonitrile, was added a solution of piperidine in 5 mL acetonitrile at room temperature. The mixture was refluxed for 2 h and the solvent was removed under vacuum to nearly dryness. The residue was acidified with 20mL 2mol/L hydrochloric acid and extracted with ethyl acetate (10mL×3). Concentrated ammonium hydroxide was added to aqueous solution up to clearly basic, and the product was extracted with ethyl acetate (20mL×3). The combined organic layer was washed with brine, dried over anhydrous Na2SO4, and removed solvent under reduced pressure to give 5a which was used in the following reaction without further purification. A mixture of 5a (1.0 mmol) in methanol (20 mL) and 5% palladium on carbon (20 mg) was stirred under hydrogen (balloon) for 6-10 h. The mixture was then filtered through celite and then concentrated to obtain crude product, which was purified by silica gel column chromatography eluting with petroleum, ethyl acetate and triethylamine (20:20:1) to afford 6a.
	With hydrogen;palladium 10% on activated carbon; In ethyl acetate; under 2585.81 Torr; for 2h;	10% Pd/C (300 mg) was added to a solution of Compound Ij (5.0 g, 23 mmol) in EtOAc (50 mL). The mixture was hydrogenated at 50 psi for a period of 2 hrs and filtered through Celite. The filtrate was evaporated and the residue was dissolved in 10% NH4Cl and washed with ethyl ether. The aqueous layer was then adjusted to pH 10 with NaOH and extracted with EtOAc. The combined organic layers were dried over MgSO4, then filtered, EPO <DP n="91"/>evaporated in vacuo and isolated from hexanes to provide 4-piperidin-l-ylmethyl-phenylamine Compound Ik (3.5 g) as an off-white solid. MS 191 (MH+).
	With hydrogen;Raney Ni; In tetrahydrofuran; at 20℃; under 760.051 Torr; for 12h;	Procedure W: Intermediate 28 (1-28) - 4-(Piperidin-l-ylmethyl)benzenamine.; [00145] To a solution of 0.22 g (1.0 mmol, 1.0 eq.) of l-(4-nitrobenzyl)piperidine (I- 27) in 20 mL of THF was added ~30 mg of Raney Nickel. The reaction mixture was stirred under at room temperature under 1 atm. of hydrogen for 12 h. The reaction mixture was through Celite and the solvent removed in vacuo to provide 4- (piperidin-1 -ylmethyl)benzenamine (1-28).

References: [1]European Journal of Medicinal Chemistry,2011,vol. 46,p. 2917 - 2929.
[2]RSC Advances,2015,vol. 5,p. 47125 - 47130.
[3]Journal of Medicinal Chemistry,2016,vol. 59,p. 9409 - 9421.
[4]Patent: CN106432235,2017,A .Location in patent: Paragraph 0113.
[5]Patent: WO2006/12135,2006,A1 .Location in patent: Page/Page column 54-56.
[6]European Journal of Medicinal Chemistry,2018,vol. 148,p. 498 - 506.
[7]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.
[8]Patent: US6762180,2004,B1 .Location in patent: Page column 46.
[9]Patent: US6794395,2004,B1 .Location in patent: Page/Page column 24.
[10]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.
[11]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 5936 - 5944.
[12]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 989 - 994.
[13]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 3641 - 3645.
[14]Journal of Medicinal Chemistry,2008,vol. 51,p. 3507 - 3525.
[15]Journal of Medicinal Chemistry,2013,vol. 56,p. 2975 - 2990.
[16]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1355 - 1361.
[17]Patent: WO2006/118749,2006,A1 .Location in patent: Page/Page column 89-90.
[18]Patent: WO2007/104053,2007,A2 .Location in patent: Page/Page column 48.

Yield	Reaction Conditions	Operation in experiment
96.8%	With ferric hydroxide; hydrazine hydrate; In methanol; for 5h;Reflux;	General procedure: 500mL three bottles, Compound 2a (18 g, 0.077 mol) was added sequentially,Methanol (200 mL) was added, stirred to dissolve, iron hydroxide (1.8 g) After the reaction solution was heated to the reflux temperature, 80% hydrazine hydrate (15 mL) was added dropwise, and the mixture was stirred for 5h The After the completion of the reaction, the filter was filtered while hot, filtered, the solvent was dried in vacuo, To give 15.1 g of a yellow solid, 96.2% yield, mp 50-51 C.
		(7) 4-piperidinomethyl-aniline Rf value: 0.2 (silica gel; dichloromethane/methanol/ammonia=9:1:0.1) Melting point: 88-89 C.
		The following compounds are prepared analogously to Example VII: ... 4-(N-methoxycarbonylmethyl-N-tert.butoxycarbonyl-aminomethyl)-aniline 4-(N-benzyl-N-tert.butoxycarbonyl-aminomethyl)-aniline 4-(pyrrolidino-methyl)-aniline 4-(morpholino-methyl)-aniline 4-(piperidino-methyl)-aniline 4-(hexamethyleneimino-methyl)-aniline 4-(4-hydroxy-piperidino-methyl)-aniline 4-(4-methyl-piperidino-methyl)-aniline ...

9
[ 29608-05-7 ]
7-phenyl-3,4-dihydro-naphthalene-2-carbonyl chloride [ No CAS ]
[ 229003-39-8 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.

10
[ 29608-05-7 ]
7-p-tolyl-3,4-dihydro-naphthalene-2-carbonyl chloride [ No CAS ]
[ 229003-49-0 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.

11
[ 29608-05-7 ]
6-p-tolyl-2H-chromene-3-carbonyl chloride [ No CAS ]
[ 229005-30-5 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.

12
[ 29608-05-7 ]
7-p-tolyl-2,3-dihydro-benzo[b]oxepine-4-carbonyl chloride [ No CAS ]
[ 229004-30-2 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.

13
[ 29608-05-7 ]
3-p-tolyl-8,9-dihydro-7H-benzocycloheptene-6-carbonyl chloride [ No CAS ]
[ 229004-26-6 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.

14
[ 29608-05-7 ]
[ 814-68-6 ]
N-(4-piperidin-1-ylmethyl-phenyl)-acrylamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 989 - 994.

15
[ 110-89-4 ]
trityl thiosemicarbazide resin [ No CAS ]
[ 29608-05-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 989 - 994.

16
[ 29608-05-7 ]
3-[4-(1H-imidazol-4-ylmethyl)-piperidin-1-yl]-N-(4-piperidin-1-ylmethyl-phenyl)-propionamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 989 - 994.

17
[ 29608-05-7 ]
N-(4-piperidin-1-ylmethyl-phenyl)-3-[4-(1-trityl-1H-imidazol-4-ylmethyl)-piperidin-1-yl]-propionamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 989 - 994.

18
[ 555-16-8 ]
[ 29608-05-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 989 - 994.

19
[ 110-89-4 ]
Pd(acac)2 [ No CAS ]
[ 29608-05-7 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.

20
[ 100-14-1 ]
[ 29608-05-7 ]

References: [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 2049 - 2063.
[2]European Journal of Medicinal Chemistry,2011,vol. 46,p. 2917 - 2929.
[3]European Journal of Medicinal Chemistry,2018,vol. 148,p. 498 - 506.
[4]Patent: WO2006/118749,2006,A1 .

21
[ 29608-05-7 ]
3,6-diamino-9-<<4-(piperidinylmethyl)phenyl>amino>acridine dihydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 1486 - 1494.

22
[ 110-89-4 ]
cyanoacetic acid ethyl ester (2 mol) [ No CAS ]
[ 29608-05-7 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.

23
[ 100-11-8 ]
disodium-salt of/the/ phenazine-1,6-dicarboxylic acid [ No CAS ]
[ 29608-05-7 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1986,vol. 25,p. 877 - 879.

24
[ 29608-05-7 ]
3-Z-[1-(4-(piperidin-1-yl-methyl)-anilino)-1-phenyl-methylene]-6-carbamoyl-2-indolinone trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		[01156] 300 mg of resin obtained according to Example II are suspended in 3 ml of dimethylformamide and shaken with 0.2 g of 4-(piperidin-1-yl-methyl)-aniline for 22 hours at 70 C. Then it is filtered off and the resin is washed several times with methylene chloride, methanol and dimethylformamide. Then 1 ml of methanolic ammonia is added for 2 hours in order to eliminate the acetyl group. Then after further washing 4 ml of 10% trifluoroacetic acid in methylene chloride are added during another 60 minutes, the resin is separated off and the solution is evaporated down. [01157] Yield: 69 mg. Rf value: 0.1 (silica gel, methylene chloride/methanol=9:1) C28H28N4O2. [01158] Mass spectrum: m/z=452 (m+).

References: [1]Patent: US6762180,2004,B1 .Location in patent: Page column 53-54.

25
[ 334952-08-8 ]
[ 29608-05-7 ]
(Z)-2-oxo-3-[phenyl-(4-piperidin-1-ylmethyl-phenylamino)-methylene]-2,3-dihydro-1H-indole-6-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%		[01324] 1.5 g of 1-acetyl-3-(1-ethoxy-1-phenylmethylene)-6-ethoxycarbonyl-2-indolinone and 1.1 g of 4-(piperidin-1-yl-methyl)-aniline are dissolved in 15 ml of dimethylformamide and stirred for 45 minutes at 100 C. After cooling 5.0 ml of piperidine are added and the mixture is stirred for another 3 hours at room temperature. The solvent is removed and the residue purified over an aluminium oxide column (activity: 2-3) with methylene chloride/ethanol (100:3) as eluant. [01325] Yield: 1.1 g (58% of theory), Rf value: 0.5 (aluminium oxide, methylene chloride/ethanol=100:3) C30H31N3O3 [01326] Mass spectrum: m/z=481 [M+].

References: [1]Patent: US6762180,2004,B1 .Location in patent: Page column 59-60.

26
1-acetyl-3-(1-ethoxy-1-phenyl-methylidene)-5,6-dimethoxy-2-indolinone [ No CAS ]
[ 29608-05-7 ]
3-(Z)-{1-[4-(piperidin-1-yl-methyl)-anilino]-1-phenyl-methylidene}-5,6-dimethoxy-2-indolinone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	In DMF (N,N-dimethyl-formamide); at 110℃; for 2h;	700 mg of 1-acetyl-3-(1-ethoxy-1-phenyl-methylidene)-5,6-dimethoxy-2-indolinone and 300 mg of 4-(piperidin-1-yl-methyl)-aniline are suspended in 3.0 ml of dimethylformamide and stirred for 2 hours at 110 C. After cooling 1.0 ml of piperidine is added and the mixture is stirred for 3 hours at ambient temperature, combined with water and the precipitate formed is suction filtered. The precipitate is separated through a silica gel column with methylene chloride/methanol/ammonia (10:1:0.01), stirred with ether, suction filtered and dried at 100 C. [00424] Yield: 300 mg of (55% of theory), [00425] Rf value: 0.4 (silica gel, methylene chloride/methanol=5:1) C29H29N3O4 [00426] Mass spectrum: m/z=469 [M+]

References: [1]Patent: US6794395,2004,B1 .Location in patent: Page/Page column 25.

27
[ 263339-37-3 ]
[ 29608-05-7 ]
[ 263339-14-6 ]

Yield	Reaction Conditions	Operation in experiment
4%		1.25 g of 1-acetoxy-3-(1-ethoxy-1-phenyl-methylidene)-6-nitro-2-indolinone and 0.65 g of 4-(piperidin-1-yl-methyl)-aniline are dissolved in 10 ml of dimethylformamide and stirred for 30 minutes at ambient temperature.. After this time 46 mg of palladium on carbon (10%) are added and carefully hydrogenated for 1 hour at ambient temperature with 3 bar hydrogen.. The catalyst is filtered off, the filtrate concentrated by evaporation and the residue purified through a silica gel column with methylene chloride/methanol (9:1). Yield: 16 mg of (4% of theory), Rf value: 0.4 (silica gel, methylene chloride/methanol=9:1) C27H26N4O3

References: [1]Patent: US6794395,2004,B1 .Location in patent: Page/Page column 21.

28
[ 689303-00-2 ]
[ 29608-05-7 ]
[ 689299-71-6 ]

References: [1]Patent: WO2004/39764,2004,A1 .Location in patent: Page/Page column 186.

29
[ 29608-05-7 ]
[ 39156-98-4 ]
3-(3,4-dichloro-phenyl)-N-(4-piperidin-1-ylmethyl-phenyl)-acrylamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With triethylamine; In tetrahydrofuran; at 0 - 20℃;	A solution of 3-(3,4-dichloro-phenyl)-acryloyl chloride Compound 5d (0.21 mmol, 0.05 g) in THF (1.0 mL) was added dropwise via syringe to a solution of Compound 5c (0.21 mmol, 0.04 g) and Et3N (5.1 mmol, 0.7 mL) in THF (4 mL) at 0 C. The resulting suspension was allowed to warm to r.t. overnight, then made basic with a 2N NaOH solution and extracted with EtOAc (25 mL). The aqueous layer was extracted with EtOAc (2×10 mL). The organic layers were washed with brine, dried over Na2SO4 and then filtered. The solvent was removed in vacuo to yield 3-(3,4-dichloro-phenyl)-N-(4-piperidin-1-ylmethyl-phenyl)-acrylamide Compound 5e as a yellow solid. The product was purified by preparative TLC (10:1 EtOAc:MeOH; Rf 0.4) to yield a yellow oil which was converted to the hydrochloride salt by dissolving a solution of Compound 5e in CH2Cl2 with a solution of HCl in Et2O, followed by removal of the solvent (0.05 g, 60%). MS m/e 389 (M+H, 100%).
	With triethylamine; In tetrahydrofuran; at 0 - 20℃;	NaB(OAc)3H (6.6 mmol, 1.4 g) was added to a mixture of 4-nitro-benzaldehydeCompound 4a (6.0 mmol, 0.9 g), piperidine Compound 5a (9.0 mmol, 0.9 mL) and glacialacetic acid (5 drops) in CH2C12 (50 mL) and the resulting suspension was stirred at r.t.overnight. The reaction mixture was made basic with a 2N NaOH solution and extracted withCH2C12. The organic layer was washed with brine, then separated and dried over Na2SO4. Thedrying agent was filtered and the solvent was removed in vacua. The product was purified byflash column chromatography (10:1 EtOAciMeOH) to yield l-(4-nitro-benzyl)-piperidineCompound 5b as a yellow oil (0.89 g, 67% yield). MS m/e 221 (M+H, 100%).; SnCl2.2H2O (10.0 mmol, 2.25 g) was added to a sqlution of Compound 5b (5.0 mmol,i ?'' ' .1.1 g) in EtOH (25 mL) at r.t. and a mild exotherm was observed. The resulting yellowsolution was stirred for 2 days then the solvent was removed in vacuo. The residue was madebasic with a 2N NaOH solution and the aqueous layer was extracted with CH2C12 (2 X 25 mL).The combined organic layers were dried over Na2SO4 then filtered and the solvent wasremoved in vacuo to provide 4-piperidin-l-ylrnethyl-phenylamine Compound 5c as an orange-yellow oil (0.8 g, 84% yield), which was used in the next step without further purification. MSm/e 191 (M+H, 100%).; A solution of 3-(3,4-dichloro-phenyl)-acryloyl chloride Compound 5d (0.21 mmol,0.05 g) in THF (1.0 mL) was added dropwise via syringe to a solution of Compound 5c (0.21mmol, 0.04 g) and Et3N (5.1 mmol, 0.7 mL) in THF (4 mL) at 0C. The resulting suspensionwas allowed to warm to r.t. overnight, then made basic with a 2N NaOH solution and extractedwith EtOAc (25 mL). The aqueous layer was extracted with EtOAc (2 X 10 mL). The organiclayers were washed with brine, dried over Na2SO4 and then filtered. The solvent was removedin vacuo to yield 3-(3,4-dichloro-phenyl)-N-(4-piperidin-l-ylmethyl-phenyl)-acrylamideCompound 5e as a yellow solid. The product was purified by preparative TLC (10:1EtOAc:MeOH; Rf 0.4) to yield a yellow oil which was converted to the hydrochloride salt bydissolving a solution of Compound 5e in CHjCU with a solution of HC1 in Et2O, followed byremoval of the solvent (0.05 g, 60%). MS m/e 389 (M+H, 100%).; lodomethane (0.5 mL) was added to a solution of Compound Se (0.06 mmol, 0.025 g)in acetone (1.0 mL) and acetonitrile (1.0 mL) at r.t. The resulting solution was allowed to standovernight, after which a yellow precipitate was observed. The solvent was removed in vacuaand the yellow solid was washed with Et2O (2 X 1 mL) to provide Compound 53 as a yellowsolid (0.03 g, 89%). MS m/e 530 (M, 100%).

References: [1]Patent: US2006/293379,2006,A1 .Location in patent: Page/Page column 67.
[2]Patent: WO2006/12135,2006,A1 .Location in patent: Page/Page column 54-56.

30
[ 29608-05-7 ]
[ 503183-23-1 ]

Yield	Reaction Conditions	Operation in experiment
88.2%		39. 264 mg of 4-[(4-(piperidin-1-ylmethyl)phenyl)hydrazono]-4H-pyrazole-3,5-diamine was prepared in two steps starting with 190 mg (1.00 mmol) of 4-(piperidin-1-yl)methylphenylamine. Yield 88.2%. MS (m/z, ES+): 300 (M+1, 20%). 1H NMR (ppm, 200 MHz, DMSO-d6) delta 1.2-1.6 (br m, 6H), 2.2-2.35 (br m, 4H), 3.4 (s, 2H), 5.5-6.5 (br m, 4H), 7.25 (d, 2H), 7.55 (d, 2H), 10.75 (s, 1H).

References: [1]Patent: US2003/60453,2003,A1 .

31
1-acetyl-3-(1-ethoxy-1-phenyl-methylidene)-5-nitro-2-indolinone [ No CAS ]
[ 29608-05-7 ]
[ 422518-00-1 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide;	b. (Z)-1-acetyl-3-[1-(4-piperidinomethyl-phenylamino)-1-phenyl-methylidene]-5-nitro-2-indolinone 3 g (8.5 mmol) of 1-acetyl-3-(1-ethoxy-1-phenyl-methylidene)-5-nitro-2-indolinone and 1.9 g (10 mmol) of <strong>[29608-05-7]4-piperidinomethyl-aniline</strong> are heated to 90 C. in 30 ml of DMF for 3.5 hours. After cooling to ambient temperature the reaction solution is poured onto ice water and extracted with ethyl acetate. The combined organic extracts are dried and evaporated down. The residue is triturated with ether and suction filtered. Yield: 3.5 g (82% of theory), Rf value: 0.6 (silica gel; dichloromethane/methanol/ammonia=9:1:0.1) Melting point: 165 C.

References: [1]Patent: US2003/69299,2003,A1 .

32
[ 13220-46-7 ]
[ 29608-05-7 ]
4-Methyl-3-[(4-piperidin-1-ylmethyl-phenylamino)-methylene]-1,3-dihydro-indol-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran;	EXAMPLE 256 4-Methyl-3-[(4-piperidin-1-ylmethyl-phenylamino)-methylene]-1,3-dihydro-indol-2-one. The named compound is prepared by refluxing 0.045 gms E & Z-3-hydroxymethylene-4-methyl-1,3-dihydro-indol-2-one, prepared by substituting 4'-methyl-1,3 dihydro-indol-2-one for 1,3 dihydro-indol-2-one in the reaction of Example 1, with 0.064 gms. 4-piperidin-1-ylmethyl-phenylamine, prepared as in the reaction of Example 251, in tetrahydrofuran (1 mL) overnight. Following cooling to room temperature, solvent evaporation in vacuo, trituration with isopropanol and filtration the reaction yields the named compound as a solid in the amount of 0.0463 gms.

References: [1]Patent: US2003/199478,2003,A1 .

33
7-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid [ No CAS ]
[ 79-37-8 ]
[ 29608-05-7 ]
[ 307302-06-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium chloride; triethylamine; In tetrahydrofuran; water; N,N-dimethyl-formamide;	Example 82 (Production of Compound 82) To 7-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (400 mg) dissolved in THF (7 ml) were added oxalyl chloride (207 mul) and one drop of DMF, and the resulting mixture was stirred at room temperature for one hour. After the reaction mixture was evaporated under reduced pressure to remove the solvent, to the residue dissolved in THF (7 ml) were added at room temperature <strong>[29608-05-7]1-(4-aminobenzyl)piperidine</strong> (333 mg) and triethylamine (267 mul). The resulting mixture was stirred at room temperature for 17 hours, water (100 ml) was then added and the resulting mixture was extracted with ethyl acetate. The organic layer was washed with an aqueous saturated solution of sodium chloride and was dried with anhydrous magnesium sulfate, and the solvent was then evaporated under reduced pressure. The resulting residue was recrystallized from ethyl acetate/diisopropyl ether to obtain N-[4-(piperidinomethyl)phenyl]-7-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide (compound 82) (604 mg) as light brown crystals.

References: [1]Patent: US6627651,2003,B1 .

34
[ 79-37-8 ]
[ 29608-05-7 ]
[ 69026-14-8 ]
3-benzoyloxy-4'-(piperidinomethyl)benzanilide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium chloride; triethylamine; In tetrahydrofuran; water; N,N-dimethyl-formamide;	Example 84 (Production of Compound 84) To 3-benzyloxybenzoic acid (800 mg) dissolved in THF (10 ml) were added oxalyl chloride (397 mul) and one drop of DMF, and the resulting mixture was stirred at room temperature for one hour. After the reaction mixture was evaporated to remove the solvent, to the residue dissolved in THF (15 ml) were added dropwise at room temperature <strong>[29608-05-7]1-(4-aminobenzyl)piperidine</strong> (733 mg) and triethylamine (589 mul). This reaction mixture was stirred at room temperature for 17 hours, was then mixed with water (100 ml) and was extracted with ethyl acetate. The organic layer was washed with an aqueous saturated solution of sodium chloride, was dried with anhydrous sodium sulfate and was then evaporated under reduced pressure to remove the solvent. The resulting residue was recrystallized from ethyl acetate/hexane to obtain 3-benzyloxy-4'-(piperidinomethyl)benzanilide (compound 84) (1.06 g) as colorless crystals.

References: [1]Patent: US6627651,2003,B1 .

35
[ 307302-08-5 ]
[ 79-37-8 ]
[ 29608-05-7 ]
[ 307302-10-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium chloride; triethylamine; In tetrahydrofuran; water; N,N-dimethyl-formamide;	Example 85 (Production of Compound 85) To 3-(4-methylbenzyloxy)benzoic acid (1.00 g) dissolved in THE (15 ml) were added oxalyl chloride (468 oil) and one drop of DMF, and the resulting mixture was stirred at room temperature for one hour. After the reaction mixture was evaporated under reduced pressure to remove the solvent, to the residue dissolved in THF (15 ml) were added at room temperature <strong>[29608-05-7]1-(4-aminobenzyl)piperidine</strong> (864 mg) and triethylamine (695 mul). The resulting mixture was stirred at room temperature for 3 hours, was then mixed with water (100 ml) and was extracted with ethyl acetate. The organic layer was washed with an aqueous saturated solution of sodium chloride, was dried with anhydrous sodium sulfate and was then evaporated under reduced pressure to remove the solvent. The resulting residue was recrystallized from ethyl acetate/hexane to obtain 3-(4-methylbenzyloxy)-4'-(piperidinomethyl)benzanilide (compound 85) (1.25 g) as colorless crystals.

References: [1]Patent: US6627651,2003,B1 .

Historical Records

Technical Information

• Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 29608-05-7 ]

Aryls

A223823 [6406-74-2]

4-((Dimethylamino)methyl)aniline

Similarity: 0.89

A624079 [2905-56-8]

1-Benzylpiperidine

Similarity: 0.86

A172856 [187101-94-6]

N-Benzyl-N-butyl-3-methylaniline

Similarity: 0.85

A116995 [70261-82-4]

4-(4-Methylpiperazin-1-ylmethyl)phenylamine

Similarity: 0.85

A147237 [611225-86-6]

4-(4-Ethylpiperazin-1-ylmethyl)phenylamine

Similarity: 0.85

Amines

A223823 [6406-74-2]

4-((Dimethylamino)methyl)aniline

Similarity: 0.89

A172856 [187101-94-6]

N-Benzyl-N-butyl-3-methylaniline

Similarity: 0.85

A116995 [70261-82-4]

4-(4-Methylpiperazin-1-ylmethyl)phenylamine

Similarity: 0.85

A147237 [611225-86-6]

4-(4-Ethylpiperazin-1-ylmethyl)phenylamine

Similarity: 0.85

A267446 [943751-30-2]

2-Methylisoindolin-5-amine dihydrochloride

Similarity: 0.85

Related Parent Nucleus of
[ 29608-05-7 ]

Piperidines

A624079 [2905-56-8]

1-Benzylpiperidine

Similarity: 0.86

A269838 [454482-12-3]

4-(1-Methylpiperidin-4-yl)aniline

Similarity: 0.83

A137795 [19733-56-3]

4-(Piperidin-3-yl)aniline

Similarity: 0.79

A293511 [113310-52-4]

4-(Piperidin-4-yl)aniline

Similarity: 0.78

A199210 [1205-72-7]

1-Benzylpiperidin-4-amine dihydrochloride

Similarity: 0.78

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CAS No.: 29608-05-7

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