Alternatived Products of [ 61694-98-2 ]
Product Details of [ 61694-98-2 ]
CAS No. : 61694-98-2
MDL No. : MFCD07787258
Formula :
C9 H10 ClNO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : TXJMYISJXPBNCC-UHFFFAOYSA-N
M.W :
215.63
Pubchem ID : 11694216
Synonyms :
Calculated chemistry of [ 61694-98-2 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.22
Num. rotatable bonds :
3
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
54.21
TPSA :
58.56 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.17 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.72
Log Po/w (XLOGP3) :
2.03
Log Po/w (WLOGP) :
1.9
Log Po/w (MLOGP) :
0.52
Log Po/w (SILICOS-IT) :
1.57
Consensus Log Po/w :
1.55
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-2.57
Solubility :
0.574 mg/ml ; 0.00266 mol/l
Class :
Soluble
Log S (Ali) :
-2.89
Solubility :
0.279 mg/ml ; 0.0013 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.96
Solubility :
0.236 mg/ml ; 0.00109 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.72
Application In Synthesis of [ 61694-98-2 ]
* 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 [ 61694-98-2 ]
1
[ 61694-98-2 ]
[ 110859-47-7 ]
[ 112885-58-2 ]
2
[ 61694-98-2 ]
5-Chloro-2-methoxy-4-methylamino-benzoyl chloride
[ No CAS ]
3
[ 61694-98-2 ]
[ 541-41-3 ]
C12 H14 ClNO5
[ No CAS ]
4
[ 78775-33-4 ]
[ 61694-98-2 ]
5
[ 61694-98-2 ]
[ 229323-07-3 ]
<i>N</i>-(1-benzyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
6
[ 61694-98-2 ]
[ 229323-04-0 ]
<i>N</i>-(1-benzyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
7
[ 61694-98-2 ]
[ 229323-08-4 ]
N-((3S,4R)-1-Benzyl-4-methyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
8
[ 61694-98-2 ]
[ 229323-09-5 ]
N-((3S,4S)-1-Benzyl-4-methyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
9
[ 61694-98-2 ]
[ 229323-03-9 ]
N-((3R,4R)-1-Benzyl-4-methyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
10
[ 61694-98-2 ]
[ 229323-02-8 ]
N-((3R,4S)-1-Benzyl-4-methyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
11
[ 61694-98-2 ]
[ 229323-10-8 ]
N-((3S,4R)-1-Benzyl-4-propyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
12
[ 61694-98-2 ]
[ 229323-06-2 ]
N-((3R,4R)-1-Benzyl-4-propyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
13
[ 61694-98-2 ]
[ 229323-11-9 ]
N-((3S,4S)-1-Benzyl-4-propyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
14
[ 61694-98-2 ]
[ 229323-05-1 ]
N-((3R,4S)-1-Benzyl-4-propyl-pyrrolidin-3-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
15
[ 61694-98-2 ]
[ 179534-93-1 ]
5-chloro-<i>N</i>-(1-ethyl-azepan-3-yl)-2-methoxy-4-methylamino-benzamide
[ No CAS ]
16
[ 61694-98-2 ]
[ 206434-34-6 ]
5-chloro-N-(1-ethyl-4-methylhexahydro-1,4-diazepin-6-yl)-2-methoxy-4-methylaminobenzamide
[ No CAS ]
17
[ 61694-98-2 ]
[ 187480-19-9 ]
(R)-5-chloro-N-(1-ethyl-4-methylhexahydro-1,4-diazepin-6-yl)-2-methoxy-4-methylaminobenzamide
[ No CAS ]
18
[ 61694-98-2 ]
[ 187480-21-3 ]
5-chloro-<i>N</i>-(1-ethyl-4-methyl-[1,4]diazepan-6-yl)-2-methoxy-4-methylamino-benzamide
[ No CAS ]
19
[ 61694-98-2 ]
[ 179535-13-8 ]
5-chloro-<i>N</i>-(1-ethyl-azepan-3-yl)-2-methoxy-4-methylamino-benzamide
[ No CAS ]
20
[ 61694-98-2 ]
[ 179535-15-0 ]
5-chloro-<i>N</i>-(1-ethyl-azepan-3-yl)-2-methoxy-4-methylamino-benzamide
[ No CAS ]
21
[ 61694-98-2 ]
[ 147081-44-5 ]
3-(5-chloro-2-methoxy-4-methylamino-benzoylamino)-pyrrolidine-1-carboxylic acid <i>tert</i>-butyl ester
[ No CAS ]
22
5-Chloro-2-methoxy-4-[methyl-(2,2,2-trifluoro-acetyl)-amino]-benzoic acid methyl ester
[ No CAS ]
[ 61694-98-2 ]
23
[ 61694-98-2 ]
[ 88915-26-8 ]
N-[(1-benzyl-4-piperidinyl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
24
[ 61694-98-2 ]
[ 129295-47-2 ]
5-chloro-<i>N</i>-(1,4-dimethyl-[1,4]diazepan-6-yl)-2-methoxy-4-methylamino-benzamide
[ No CAS ]
25
[ 61694-98-2 ]
6-amino-1,4-diethylhexahydro-1,4-diazepine
[ No CAS ]
5-chloro-<i>N</i>-(1,4-diethyl-[1,4]diazepan-6-yl)-2-methoxy-4-methylamino-benzamide
[ No CAS ]
26
[ 61694-98-2 ]
[ 483303-82-8 ]
[ 483304-33-2 ]
27
[ 61694-98-2 ]
[ 483303-83-9 ]
5-chloro-<i>N</i>-[1-(3-hydroxy-propyl)-4-methyl-[1,4]diazepan-6-yl]-2-methoxy-4-methylamino-benzamide
[ No CAS ]
28
[ 483303-93-1 ]
[ 61694-98-2 ]
29
[ 50541-93-0 ]
[ 61694-98-2 ]
[ 66898-86-0 ]
30
[ 61694-98-2 ]
[ 620165-94-8 ]
N-((3R,4S)-1-Benzyl-4-methyl-pyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
31
[ 61694-98-2 ]
[ 620165-93-7 ]
N-((3R,4R)-1-Benzyl-4-methyl-pyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
32
[ 61694-98-2 ]
[ 137172-69-1 ]
N-((3S,4S)-1-Benzyl-4-methyl-pyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
33
[ 61694-98-2 ]
(3S,4R)-1-Benzyl-4-methyl-pyrrolidin-3-ylamine
[ No CAS ]
N-((3S,4R)-1-Benzyl-4-methyl-pyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
34
[ 61694-98-2 ]
[ 168466-84-0 ]
<i>N</i>-(1-benzyl-piperidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
35
[ 61694-98-2 ]
[ 168466-85-1 ]
<i>N</i>-(1-benzyl-piperidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
36
[ 61694-98-2 ]
[ 620165-91-5 ]
N-((3S,4S)-1-Benzyl-3-methyl-piperidin-4-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
37
[ 61694-98-2 ]
(3R,4R)-1-Benzyl-3-methyl-piperidin-4-ylamine
[ No CAS ]
N-((3R,4R)-1-Benzyl-3-methyl-piperidin-4-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
38
[ 61694-98-2 ]
[ 635300-30-0 ]
(2S,4R)-N-[(1-benzyl-4-methylpyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
39
[ 61694-98-2 ]
[ 635300-29-7 ]
(2R,4S)-N-[(1-benzyl-4-methylpyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
40
[ 61694-98-2 ]
[ 627100-86-1 ]
(3R,5S)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
41
[ 61694-98-2 ]
[ 142292-37-3 ]
(3S,5S)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
42
[ 61694-98-2 ]
[ 627101-16-0 ]
(3R,5R)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
43
[ 61694-98-2 ]
[ 114677-02-0 ]
(3S,5R)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
44
[ 61694-98-2 ]
[ 139005-00-8 ]
(2S,4R)-N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
45
[ 61694-98-2 ]
(3S,5S)-5-aminomethyl-1-benzylpyrrolidin-3-ol
[ No CAS ]
(2S,4S)-N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
46
[ 61694-98-2 ]
[ 635299-75-1 ]
(2R,4R)-N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
47
[ 61694-98-2 ]
[ 635299-74-0 ]
(2R,4S)-N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
48
[ 61694-98-2 ]
(2S,4R)-2-(1-benzyl-4-methylpyrrolidin-2-yl)ethylamine
[ No CAS ]
(2S,4R)-N-[2-(1-benzyl-4-methylpyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
49
[ 61694-98-2 ]
(2R,4S)-2-(1-benzyl-4-methylpyrrolidin-2-yl)ethylamine
[ No CAS ]
(2R,4S)-N-[2-(1-benzyl-4-methylpyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
50
[ 61694-98-2 ]
(3R,5R)-5-(2-amimoethyl)-1-benzylpyrrolidin-3-ol
[ No CAS ]
(2R,4R)-N-[2-(1-benzyl-4-hydroxypyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
51
[ 61694-98-2 ]
(3S,5R)-5-(2-amimoethyl)-1-benzylpyrrolidin-3-ol
[ No CAS ]
(2R,4S)-N-[2-(1-benzyl-4-hydroxypyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
52
[ 61694-98-2 ]
(3R,5S)-5-(2-amimoethyl)-1-benzylpyrrolidin-3-ol
[ No CAS ]
(2S,4R)-N-[2-(1-benzyl-4-hydroxypyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
53
[ 61694-98-2 ]
(3S,5S)-5-(2-amimoethyl)-1-benzylpyrrolidin-3-ol
[ No CAS ]
(2S,4S)-N-[2-(1-benzyl-4-hydroxypyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
54
[ 61694-98-2 ]
[ 627100-85-0 ]
(3S,5S)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinylmethyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
55
[ 61694-98-2 ]
[ 627100-82-7 ]
(3R,5S)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinylmethyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
56
[ 61694-98-2 ]
[ 627101-14-8 ]
(3S,5R)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinylmethyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
57
[ 61694-98-2 ]
[ 627101-22-8 ]
(3R,5R)-N-(1-benzyl-5-hydroxymethyl-3-pyrrolidinylmethyl)-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
58
[ 61694-98-2 ]
[ 635300-32-2 ]
(2S,4R)-N-[(1-benzyl-4-butylpyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
59
[ 61694-98-2 ]
[ 635300-31-1 ]
(2R,4S)-N-[(1-benzyl-4-butylpyrrolidin-2-yl)methyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
60
[ 61694-98-2 ]
(2S,4R)-2-(1-benzyl-4-butylpyrrolidin-2-yl)ethylamine
[ No CAS ]
(2S,4R)-N-[2-(1-benzyl-4-butylpyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
61
[ 61694-98-2 ]
(2R,4S)-2-(1-benzyl-4-butylpyrrolidin-2-yl)ethylamine
[ No CAS ]
(2R,4S)-N-[2-(1-benzyl-4-butylpyrrolidin-2-yl)ethyl]-5-chloro-2-methoxy-4-methylaminobenzamide
[ No CAS ]
62
[ 61694-98-2 ]
5-chloro-N-[1-(2-hydroxyethyl)-4-methylhexahydro-1,4-diazepin-6-yl]-2-methoxy-4-methylaminobenzamide
[ No CAS ]
63
[ 78775-31-2 ]
[ 61694-98-2 ]
64
[ 476615-13-1 ]
[ 61694-98-2 ]
65
[ 61694-98-2 ]
5-chloro-2-methoxy-4-methylamino-<i>N</i>-pyrrolidin-3-yl-benzamide
[ No CAS ]
66
[ 61694-98-2 ]
5-chloro-<i>N</i>-[1-(3-{(2-mercapto-ethyl)-[2-(2-mercapto-ethylamino)-ethyl]-amino}-propyl)-pyrrolidin-3-yl]-2-methoxy-4-methylamino-benzamide
[ No CAS ]
67
[ 61694-98-2 ]
{2-[{3-[3-(5-chloro-2-methoxy-4-methylamino-benzoylamino)-pyrrolidin-1-yl]-propyl}-(2-mercapto-ethyl)-amino]-ethyl}-(2-mercapto-ethyl)-carbamic acid <i>tert</i>-butyl ester
[ No CAS ]
68
[ 61694-98-2 ]
(2-{{3-[3-(5-chloro-2-methoxy-4-methylamino-benzoylamino)-pyrrolidin-1-yl]-propyl}-[2-(4-methoxy-benzylsulfanyl)-ethyl]-amino}-ethyl)-[2-(4-methoxy-benzylsulfanyl)-ethyl]-carbamic acid <i>tert</i>-butyl ester
[ No CAS ]
69
[ 61694-98-2 ]
N-((S)-1-Bicyclo[3.3.1]non-9-yl-pyrrolidin-3-yl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
70
[ 61694-98-2 ]
[ 73328-60-6 ]
71
[ 61694-98-2 ]
[ 78775-20-9 ]
72
[ 61694-98-2 ]
N-(1-ethyl-2-isoindolinyl)-4-methylamino-5-chloro-2-methoxybenzamide
[ No CAS ]
73
[ 61694-98-2 ]
[ 78784-39-1 ]
74
[ 61694-98-2 ]
[ 82689-91-6 ]
75
[ 61694-98-2 ]
[ 70325-83-6 ]
76
[ 61694-98-2 ]
[ 70325-83-6 ]
77
[ 61694-98-2 ]
[ 82689-90-5 ]
78
[ 61694-98-2 ]
[ 78775-18-5 ]
79
[ 61694-98-2 ]
N-(1-Benzyl-5-methyl-pyrrolidin-2-ylmethyl)-5-chloro-2-methoxy-4-methylamino-benzamide
[ No CAS ]
80
[ 61694-98-2 ]
4-(N-acetyl-N-methylamido)-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxybenzamide
[ No CAS ]
81
[ 61694-98-2 ]
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[N-methyl-N-(trifluoroacetyl)amido]benzamide
[ No CAS ]
82
[ 78784-42-6 ]
[ 61694-98-2 ]
83
[ 78775-32-3 ]
[ 61694-98-2 ]
84
Potassium; 2-methoxy-4-[methyl-(toluene-4-sulfonyl)-amino]-benzoate
[ No CAS ]
[ 61694-98-2 ]
85
[ 61694-98-2 ]
[ 66898-86-0 ]
87
3.3.1-nonane-5-methanamine
[ No CAS ]
[ 61694-98-2 ]
[ 530-62-1 ]
[ 148672-85-9 ]
Yield Reaction Conditions Operation in experiment
1.29 g (73%)
In tetrahydrofuran;
EXAMPLE 5 N-(1-Azabicyclo[3.3.1]non-5-ylmethyl)-5-chloro-2-methoxy-4-(methylamino)benzamide A solution of <strong>[61694-98-2]5-chloro-2-methoxy-4-(methylamino)benzoic acid</strong> (1.08 g, 5 mmol) in anhydrous tetrahydrofuran (7 mL) under nitrogen was treated with 1,1'-carbonyldiimidazole (0.90 g, 5.5 mmol), stirred one hour, degassed under a stream of nitrogen for 10 minutes, and cooled (0 C.). A solution of 1-azabicyclo[3.3.1-nonane-5-methanamine (0.82 g, 5.3 mmol) in tetrahydrofuran (3 mL) was added dropwise, and stirring was continued at room temperature for 18 hours. The suspension was diluted with enough methanol to dissolve the solid, then the solution was filtered through a short column of alumina (eluted with 20% methanol/tetrahydrofuran). The filtrate was concentrated in vacuo, triturated from cold ether, and recrystallized from acetonitrile to afford 1.29 g (73%) of colorless crystals; mp 188-190 C. (second phase), first phase melting point 175 C. Analysis: Calculated for C18 H26 ClN3 O2: C, 61.44; H, 7.45; N, 11.94. Found: C, 61.51; H, 7.60; N, 11.96.
88
[ 153691-81-7 ]
[ 61694-98-2 ]
[ 530-62-1 ]
[ 153691-46-4 ]
Yield Reaction Conditions Operation in experiment
3.55 g (93%)
In tetrahydrofuran;
A. 5-Chloro-N-(2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]oct-3-yl)-2-methoxy-(4-methylamino)benzamide A suspension of <strong>[61694-98-2]5-chloro-2-methoxy-4-(methylamino)benzoic acid</strong> (2.02 g, 10 mmoles) in anhydrous tetrahydrofuran (10 ml) was treated with 1,1'-carbonyldiimidazole (1.71 g, 10.5 mmoles), maintained at room temperature for 90 minutes, then added to a cooled (0 C.) solution of 2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-amine (2.11 g, 11.5 mmoles) in anhydrous tetrahydrofuran (10 ml) under nitrogen. After 24 hours at 25 C., the solution was concentrated in vacuo and partitioned between methylene chloride (50 ml) and 1.5N sodium hydroxide (20 ml). The organic solution was separated and washed with 1.5N sodium hydroxide (20 ml), saturated aqueous sodium bicarbonate (20 ml), brine (20 ml), and concentrated in vacuo. Filtration through alumina (eluted with 5% methanol/methylene chloride) provided 3.55 g (93%) of a colorless foam.