4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile

C23H26ClN3O — CID 45271124

IUPAC4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile
SMILESCCC(C)N1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C23H26ClN3O/c1-4-17(3)26-15-21(12-23(26)28)27(14-19-8-6-5-7-16(19)2)20-10-9-18(13-25)22(24)11-20/h5-11,17,21H,4,12,14-15H2,1-3H3/t17?,21-/m0/s1
InChIKeyMYDCMDSRMKJEGU-LFABVHOISA-N
MW395.93 g/mol
LogP4.93
Rot. Bonds6

About 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile

4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile (PubChem CID 45271124) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile
PubChem CID45271124
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile
SMILESCCC(C)N1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C23H26ClN3O/c1-4-17(3)26-15-21(12-23(26)28)27(14-19-8-6-5-7-16(19)2)20-10-9-18(13-25)22(24)11-20/h5-11,17,21H,4,12,14-15H2,1-3H3/t17?,21-/m0/s1
InChIKeyMYDCMDSRMKJEGU-LFABVHOISA-N
XLogP4.93
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile (CID 45271124) is 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile is CCC(C)N1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile?
The InChIKey is MYDCMDSRMKJEGU-LFABVHOISA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-4-17(3)26-15-21(12-23(26)28)27(14-19-8-6-5-7-16(19)2)20-10-9-18(13-25)22(24)11-20/h5-11,17,21H,4,12,14-15H2,1-3H3/t17?,21-/m0/s1.
What are the key properties of 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile?
4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile has a molecular weight of 395.93 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-butan-2-yl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 45271124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).