1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one

C16H18ClNO2 — CID 23723418

IUPAC1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H18ClNO2/c1-2-4-15(19)18-10-3-5-13(11-18)16(20)12-6-8-14(17)9-7-12/h2,6-9,13H,1,3-5,10-11H2
InChIKeySOKCCMNJLOWJSX-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.34
Rot. Bonds4

About 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one

1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one (PubChem CID 23723418) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one
PubChem CID23723418
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H18ClNO2/c1-2-4-15(19)18-10-3-5-13(11-18)16(20)12-6-8-14(17)9-7-12/h2,6-9,13H,1,3-5,10-11H2
InChIKeySOKCCMNJLOWJSX-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-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 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one (CID 23723418) is 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCCC(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is SOKCCMNJLOWJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-2-4-15(19)18-10-3-5-13(11-18)16(20)12-6-8-14(17)9-7-12/h2,6-9,13H,1,3-5,10-11H2.
What are the key properties of 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one?
1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 291.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorobenzoyl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 23723418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).