3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one

C16H22ClN3O — CID 17426374

IUPAC3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O/c17-13-5-1-2-6-14(13)19-9-11-20(12-10-19)15-7-3-4-8-18-16(15)21/h1-2,5-6,15H,3-4,7-12H2,(H,18,21)
InChIKeyVSMVVNOHEFHIBH-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.13
Rot. Bonds2

About 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one

3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one (PubChem CID 17426374) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
PubChem CID17426374
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O/c17-13-5-1-2-6-14(13)19-9-11-20(12-10-19)15-7-3-4-8-18-16(15)21/h1-2,5-6,15H,3-4,7-12H2,(H,18,21)
InChIKeyVSMVVNOHEFHIBH-UHFFFAOYSA-N
XLogP2.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one (CID 17426374) is 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one?
The InChIKey is VSMVVNOHEFHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-13-5-1-2-6-14(13)19-9-11-20(12-10-19)15-7-3-4-8-18-16(15)21/h1-2,5-6,15H,3-4,7-12H2,(H,18,21).
What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one?
3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one has a molecular weight of 307.82 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one is sourced from PubChem (CID 17426374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).