4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one

C14H18BrClN2O2 — CID 122256280

IUPAC4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one
SMILESO=C(CCCBr)N1CCCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C14H18BrClN2O2/c15-6-1-4-14(19)18-8-2-3-11(10-18)20-13-5-7-17-9-12(13)16/h5,7,9,11H,1-4,6,8,10H2
InChIKeyVTGQQTWAXDPPHJ-UHFFFAOYSA-N
MW361.67 g/mol
LogP3.28
Rot. Bonds5

About 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one

4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one (PubChem CID 122256280) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one
PubChem CID122256280
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Name4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one
SMILESO=C(CCCBr)N1CCCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C14H18BrClN2O2/c15-6-1-4-14(19)18-8-2-3-11(10-18)20-13-5-7-17-9-12(13)16/h5,7,9,11H,1-4,6,8,10H2
InChIKeyVTGQQTWAXDPPHJ-UHFFFAOYSA-N
XLogP3.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-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

Related Compounds

2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 122256173
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-phenylpropan-1-one
CID 122256256
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-cyclopentylethanone
CID 122256170
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122256404
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122256241
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 122243477
2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]propan-1-one
CID 122256176
3-[(3-chloro-4-pyridinyl)oxy]-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 122256463
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-ethoxyethanone
CID 119100246
(2-chloro-4-fluorophenyl)-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]methanone
CID 122256291
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 122256319
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 122256419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one (CID 122256280) is 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one is O=C(CCCBr)N1CCCC(Oc2ccncc2Cl)C1.
What is the InChIKey of 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one?
The InChIKey is VTGQQTWAXDPPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c15-6-1-4-14(19)18-8-2-3-11(10-18)20-13-5-7-17-9-12(13)16/h5,7,9,11H,1-4,6,8,10H2.
What are the key properties of 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one?
4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one has a molecular weight of 361.67 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 122256280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).