1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C17H24BrNO2 — CID 80658927

IUPAC1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCCC2CCBr)cc1
InChIInChI=1S/C17H24BrNO2/c1-21-16-8-5-14(6-9-16)7-10-17(20)19-13-3-2-4-15(19)11-12-18/h5-6,8-9,15H,2-4,7,10-13H2,1H3
InChIKeyXWBPAAINSLCOHF-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.79
Rot. Bonds6

About 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 80658927) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID80658927
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCCC2CCBr)cc1
InChIInChI=1S/C17H24BrNO2/c1-21-16-8-5-14(6-9-16)7-10-17(20)19-13-3-2-4-15(19)11-12-18/h5-6,8-9,15H,2-4,7,10-13H2,1H3
InChIKeyXWBPAAINSLCOHF-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 119466304
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
1-[(2R)-2-ethylpiperidin-1-yl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42461294
1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 98775921
3-(4-fluorophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 60743171
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80665660
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95346962
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 80658927) is 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCCC2CCBr)cc1.
What is the InChIKey of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is XWBPAAINSLCOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-21-16-8-5-14(6-9-16)7-10-17(20)19-13-3-2-4-15(19)11-12-18/h5-6,8-9,15H,2-4,7,10-13H2,1H3.
What are the key properties of 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 354.29 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 80658927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).