4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile

C21H23N3O — CID 133458156

IUPAC4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CCCN2Cc2ccccc2)c1
InChIInChI=1S/C21H23N3O/c1-16(25)18-9-10-19(13-22)21(12-18)23-14-20-8-5-11-24(20)15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20,23H,5,8,11,14-15H2,1H3
InChIKeyPHPJAUBFTFFVPC-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.84
Rot. Bonds6

About 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile

4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile (PubChem CID 133458156) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
PubChem CID133458156
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2CCCN2Cc2ccccc2)c1
InChIInChI=1S/C21H23N3O/c1-16(25)18-9-10-19(13-22)21(12-18)23-14-20-8-5-11-24(20)15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20,23H,5,8,11,14-15H2,1H3
InChIKeyPHPJAUBFTFFVPC-UHFFFAOYSA-N
XLogP3.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile 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

4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
CID 133465937
4-acetyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]benzonitrile
CID 133456157
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
6-[(1-benzylpyrrolidin-2-yl)methylamino]pyridine-2-carbonitrile
CID 133304440
N-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylpropan-2-amine
CID 62580013
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
CID 140599504
diethyl (Z)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methylamino]-3-cyanobut-2-enedioate
CID 102312871
N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 66889253
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile (CID 133458156) is 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2CCCN2Cc2ccccc2)c1.
What is the InChIKey of 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile?
The InChIKey is PHPJAUBFTFFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(25)18-9-10-19(13-22)21(12-18)23-14-20-8-5-11-24(20)15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,20,23H,5,8,11,14-15H2,1H3.
What are the key properties of 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile?
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 133458156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).