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

C16H20ClN3O — CID 63337903

IUPAC2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H20ClN3O/c1-2-14(12-18)19-7-9-20(10-8-19)16(21)11-13-5-3-4-6-15(13)17/h3-6,14H,2,7-11H2,1H3
InChIKeyHNQSVSHJEIIJKX-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.33
Rot. Bonds4

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

2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 63337903) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
PubChem CID63337903
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H20ClN3O/c1-2-14(12-18)19-7-9-20(10-8-19)16(21)11-13-5-3-4-6-15(13)17/h3-6,14H,2,7-11H2,1H3
InChIKeyHNQSVSHJEIIJKX-UHFFFAOYSA-N
XLogP2.33
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile 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-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337599
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
CID 63337514
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60693018
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile (CID 63337903) is 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is HNQSVSHJEIIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-2-14(12-18)19-7-9-20(10-8-19)16(21)11-13-5-3-4-6-15(13)17/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile?
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 305.81 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).