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

C22H24ClN3O — CID 45272012

IUPAC2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C22H24ClN3O/c1-15(2)25-14-20(11-22(25)27)26(13-18-7-5-4-6-16(18)3)19-9-8-17(12-24)21(23)10-19/h4-10,15,20H,11,13-14H2,1-3H3/t20-/m0/s1
InChIKeyJZLOVKHBMOYULJ-FQEVSTJZSA-N
MW381.91 g/mol
LogP4.54
Rot. Bonds5

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

2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45272012) 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-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID45272012
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C22H24ClN3O/c1-15(2)25-14-20(11-22(25)27)26(13-18-7-5-4-6-16(18)3)19-9-8-17(12-24)21(23)10-19/h4-10,15,20H,11,13-14H2,1-3H3/t20-/m0/s1
InChIKeyJZLOVKHBMOYULJ-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile (CID 45272012) is 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC(=O)N(C(C)C)C1.
What is the InChIKey of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is JZLOVKHBMOYULJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-15(2)25-14-20(11-22(25)27)26(13-18-7-5-4-6-16(18)3)19-9-8-17(12-24)21(23)10-19/h4-10,15,20H,11,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-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)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45272012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).