2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile

C22H24ClN3O — CID 46224669

IUPAC2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H24ClN3O/c1-3-22(27)25-11-10-20(15-25)26(14-18-7-5-4-6-16(18)2)19-9-8-17(13-24)21(23)12-19/h4-9,12,20H,3,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyRSLXSKBLDYLVTA-FQEVSTJZSA-N
MW381.91 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 46224669) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID46224669
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C22H24ClN3O/c1-3-22(27)25-11-10-20(15-25)26(14-18-7-5-4-6-16(18)2)19-9-8-17(13-24)21(23)12-19/h4-9,12,20H,3,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyRSLXSKBLDYLVTA-FQEVSTJZSA-N
XLogP4.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-4-{(2-Methylbenzyl)[(3s)-1-(Methylsulfonyl)pyrrolidin-3-Yl]amino}benzonitrile
CID 16661548
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
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-4-((2-bromobenzyl)(1-propionylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 46224706
N-(3-chloro-4-cyanophenyl)-2-pyrrolidin-1-ylacetamide
CID 2463687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile (CID 46224669) is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile is CCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is RSLXSKBLDYLVTA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-3-22(27)25-11-10-20(15-25)26(14-18-7-5-4-6-16(18)2)19-9-8-17(13-24)21(23)12-19/h4-9,12,20H,3,10-11,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 381.91 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 46224669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).