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

C21H22ClN3O — CID 45272011

IUPAC2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H22ClN3O/c1-3-24-14-19(11-21(24)26)25(13-17-7-5-4-6-15(17)2)18-9-8-16(12-23)20(22)10-18/h4-10,19H,3,11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyRZQFZIJFOYBYRS-IBGZPJMESA-N
MW367.88 g/mol
LogP4.15
Rot. Bonds5

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

2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (PubChem CID 45272011) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
PubChem CID45272011
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C21H22ClN3O/c1-3-24-14-19(11-21(24)26)25(13-17-7-5-4-6-15(17)2)18-9-8-16(12-23)20(22)10-18/h4-10,19H,3,11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyRZQFZIJFOYBYRS-IBGZPJMESA-N
XLogP4.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.15
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
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
2-chloro-4-(((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 24990485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (CID 45272011) is 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is CCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is RZQFZIJFOYBYRS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-3-24-14-19(11-21(24)26)25(13-17-7-5-4-6-15(17)2)18-9-8-16(12-23)20(22)10-18/h4-10,19H,3,11,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 367.88 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 45272011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).