2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone

C14H18BrNO2 — CID 116547696

IUPAC2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1CCNCC1
InChIInChI=1S/C14H18BrNO2/c1-18-14-3-2-12(15)8-11(14)9-13(17)10-4-6-16-7-5-10/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyODUDWADACXCOFE-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.57
Rot. Bonds4

About 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone

2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone (PubChem CID 116547696) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
PubChem CID116547696
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1CCNCC1
InChIInChI=1S/C14H18BrNO2/c1-18-14-3-2-12(15)8-11(14)9-13(17)10-4-6-16-7-5-10/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyODUDWADACXCOFE-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119387893
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
2-(5-bromo-2-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552111
N-(5-bromo-2-methoxyphenyl)piperidine-4-carboxamide
CID 54967697
1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116595331
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 62371249
1-cyclooctyl-2-(2-methoxy-5-methylphenyl)ethanone
CID 80601651
2-(4-bromo-2-methoxyphenoxy)-1-cyclopropylethanone
CID 58579838
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297828
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one
CID 116588440
2-(5-bromo-2-methoxyphenyl)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120577760
1-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanol
CID 82309039

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone (CID 116547696) is 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone is COc1ccc(Br)cc1CC(=O)C1CCNCC1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone?
The InChIKey is ODUDWADACXCOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-14-3-2-12(15)8-11(14)9-13(17)10-4-6-16-7-5-10/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone?
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone has a molecular weight of 312.21 g/mol, XLogP of 2.57, 4 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-piperidin-4-ylethanone is sourced from PubChem (CID 116547696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).