3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile

C14H17ClN4O — CID 115347996

IUPAC3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H17ClN4O/c15-12-3-2-11(10-13(12)17)14(20)19-8-6-18(7-9-19)5-1-4-16/h2-3,10H,1,5-9,17H2
InChIKeyCKWOVRBTHJKWAR-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.59
Rot. Bonds3

About 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile

3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 115347996) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
PubChem CID115347996
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H17ClN4O/c15-12-3-2-11(10-13(12)17)14(20)19-8-6-18(7-9-19)5-1-4-16/h2-3,10H,1,5-9,17H2
InChIKeyCKWOVRBTHJKWAR-UHFFFAOYSA-N
XLogP1.59
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile 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

3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60963176
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788078
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 107794773
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile (CID 115347996) is 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is CKWOVRBTHJKWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-12-3-2-11(10-13(12)17)14(20)19-8-6-18(7-9-19)5-1-4-16/h2-3,10H,1,5-9,17H2.
What are the key properties of 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 292.77 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 115347996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).