2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone

C13H17BrN2O2 — CID 82135497

IUPAC2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
SMILESCOc1ccc(CC(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-18-12-3-2-10(8-11(12)14)9-13(17)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2,1H3
InChIKeyBNPDNNVSVNXGKF-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.43
Rot. Bonds3

About 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone

2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone (PubChem CID 82135497) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
PubChem CID82135497
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
SMILESCOc1ccc(CC(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-18-12-3-2-10(8-11(12)14)9-13(17)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2,1H3
InChIKeyBNPDNNVSVNXGKF-UHFFFAOYSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(3-bromo-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110767784
2-(4-amino-3-methoxyphenyl)-1-piperazin-1-ylethanone
CID 141462350
2-(5-ethyl-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82090895
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 79403143
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
2-(5-tert-butyl-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82134931
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone (CID 82135497) is 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone is COc1ccc(CC(=O)N2CCNCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone?
The InChIKey is BNPDNNVSVNXGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-12-3-2-10(8-11(12)14)9-13(17)16-6-4-15-5-7-16/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone?
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone has a molecular weight of 313.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone is sourced from PubChem (CID 82135497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).