1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one

C16H22BrNO2 — CID 116563510

IUPAC1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
SMILESCOc1ccc(CC(=O)CCC2CCNCC2)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-20-16-5-3-13(11-15(16)17)10-14(19)4-2-12-6-8-18-9-7-12/h3,5,11-12,18H,2,4,6-10H2,1H3
InChIKeyGQTIBOUSDUMWLO-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.35
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one

1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one (PubChem CID 116563510) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
PubChem CID116563510
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
SMILESCOc1ccc(CC(=O)CCC2CCNCC2)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-20-16-5-3-13(11-15(16)17)10-14(19)4-2-12-6-8-18-9-7-12/h3,5,11-12,18H,2,4,6-10H2,1H3
InChIKeyGQTIBOUSDUMWLO-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-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

Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-(3,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-2-one;hydrochloride
CID 67928685
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65423096
1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606064
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
N-(5-bromo-2-methoxyphenyl)-3-piperidin-4-ylpropanamide
CID 62210447
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one (CID 116563510) is 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one is COc1ccc(CC(=O)CCC2CCNCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one?
The InChIKey is GQTIBOUSDUMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-20-16-5-3-13(11-15(16)17)10-14(19)4-2-12-6-8-18-9-7-12/h3,5,11-12,18H,2,4,6-10H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one?
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one has a molecular weight of 340.26 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one is sourced from PubChem (CID 116563510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).