2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile

C22H24ClN3O — CID 45271120

IUPAC2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C22H24ClN3O/c1-3-10-25-15-20(12-22(25)27)26(14-18-7-5-4-6-16(18)2)19-9-8-17(13-24)21(23)11-19/h4-9,11,20H,3,10,12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyZKPIKUSURATZLK-FQEVSTJZSA-N
MW381.91 g/mol
LogP4.54
Rot. Bonds6

About 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45271120) 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)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45271120
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C22H24ClN3O/c1-3-10-25-15-20(12-22(25)27)26(14-18-7-5-4-6-16(18)2)19-9-8-17(13-24)21(23)11-19/h4-9,11,20H,3,10,12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyZKPIKUSURATZLK-FQEVSTJZSA-N
XLogP4.54
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile (CID 45271120) is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile is CCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ZKPIKUSURATZLK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-3-10-25-15-20(12-22(25)27)26(14-18-7-5-4-6-16(18)2)19-9-8-17(13-24)21(23)11-19/h4-9,11,20H,3,10,12,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 381.91 g/mol, XLogP of 4.54, 6 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)-5-oxo-1-propylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45271120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).