2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile

C21H23Cl2N3O — CID 45267757

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCOCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl2N3O/c1-27-11-10-25-9-8-19(15-25)26(14-17-4-2-3-5-20(17)22)18-7-6-16(13-24)21(23)12-18/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1
InChIKeyHHPQPMZEABBAEF-IBGZPJMESA-N
MW404.34 g/mol
LogP4.59
Rot. Bonds7

About 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45267757) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID45267757
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCOCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl2N3O/c1-27-11-10-25-9-8-19(15-25)26(14-17-4-2-3-5-20(17)22)18-7-6-16(13-24)21(23)12-18/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1
InChIKeyHHPQPMZEABBAEF-IBGZPJMESA-N
XLogP4.59
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661549
2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
2-((2-chlorobenzyl)(3-chloro-4-cyanophenyl)amino)-N,N-dimethylpropanamide
CID 45272341
2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile
CID 59273014
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile (CID 45267757) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile is COCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is HHPQPMZEABBAEF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-27-11-10-25-9-8-19(15-25)26(14-17-4-2-3-5-20(17)22)18-7-6-16(13-24)21(23)12-18/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 404.34 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45267757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).