4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile

C20H20ClN3O — CID 27755112

IUPAC4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClN3O/c21-19-4-2-1-3-18(19)13-20(25)24-11-9-23(10-12-24)15-17-7-5-16(14-22)6-8-17/h1-8H,9-13,15H2
InChIKeyMAJMZNXVUJJKAO-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.10
Rot. Bonds4

About 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 27755112) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID27755112
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClN3O/c21-19-4-2-1-3-18(19)13-20(25)24-11-9-23(10-12-24)15-17-7-5-16(14-22)6-8-17/h1-8H,9-13,15H2
InChIKeyMAJMZNXVUJJKAO-UHFFFAOYSA-N
XLogP3.10
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]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

2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458
N-[(2-chlorophenyl)methyl]-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]propanamide
CID 55432712
4-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3,5-difluorobenzonitrile
CID 52820250
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
4-[[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278956
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile (CID 27755112) is 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is MAJMZNXVUJJKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-19-4-2-1-3-18(19)13-20(25)24-11-9-23(10-12-24)15-17-7-5-16(14-22)6-8-17/h1-8H,9-13,15H2.
What are the key properties of 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 353.85 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 27755112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).