2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone

C14H18BrNO3 — CID 115276974

IUPAC2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)N1CCCC(O)C1
InChIInChI=1S/C14H18BrNO3/c1-19-13-5-4-11(15)7-10(13)8-14(18)16-6-2-3-12(17)9-16/h4-5,7,12,17H,2-3,6,8-9H2,1H3
InChIKeyLFSNSVNNWJJOTC-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.98
Rot. Bonds3

About 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone

2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone (PubChem CID 115276974) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
PubChem CID115276974
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)N1CCCC(O)C1
InChIInChI=1S/C14H18BrNO3/c1-19-13-5-4-11(15)7-10(13)8-14(18)16-6-2-3-12(17)9-16/h4-5,7,12,17H,2-3,6,8-9H2,1H3
InChIKeyLFSNSVNNWJJOTC-UHFFFAOYSA-N
XLogP1.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 124611576
N-(2-aminoethyl)-1-[2-(5-bromo-2-methoxyphenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480672
2-(5-chloro-2-methoxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029346
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 107224910
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 1293873
2-(5-acetyl-2-methoxyphenyl)-1-(3-aminopiperidin-1-yl)ethanone
CID 119377136

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone (CID 115276974) is 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone is COc1ccc(Br)cc1CC(=O)N1CCCC(O)C1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone?
The InChIKey is LFSNSVNNWJJOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-19-13-5-4-11(15)7-10(13)8-14(18)16-6-2-3-12(17)9-16/h4-5,7,12,17H,2-3,6,8-9H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone?
2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone has a molecular weight of 328.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 115276974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).