5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one

C16H22BrNO2 — CID 107909079

IUPAC5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
SMILESO=C(CCCCBr)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H22BrNO2/c17-11-5-4-8-16(19)18-12-9-15(10-13-18)20-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyZTKUBVAPQXXFQO-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.62
Rot. Bonds6

About 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one

5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one (PubChem CID 107909079) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
PubChem CID107909079
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one
SMILESO=C(CCCCBr)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H22BrNO2/c17-11-5-4-8-16(19)18-12-9-15(10-13-18)20-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyZTKUBVAPQXXFQO-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]hexan-1-one
CID 70078879
7-bromo-1-[4-(3-phenylpropyl)piperidin-1-yl]heptan-1-one
CID 70078088
5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 107908012
4-phenyl-1-(4-pyridin-3-yloxypiperidin-1-yl)butan-1-one
CID 71801294
2-(cyclopropylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858362
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
2-(tert-butylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 78986936
4-fluoro-1-(3-phenoxypyrrolidin-1-yl)pent-4-en-1-one
CID 156714630
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856
4-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119292107

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one (CID 107909079) is 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one is O=C(CCCCBr)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one?
The InChIKey is ZTKUBVAPQXXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-11-5-4-8-16(19)18-12-9-15(10-13-18)20-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2.
What are the key properties of 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one?
5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-phenoxypiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 107909079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).