2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone

C14H19BrN2O2 — CID 84607778

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCNC(C)C2)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-9-17(6-5-16-10)14(18)8-11-3-4-13(19-2)12(15)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyHSUKKVSYJBAZBV-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.82
Rot. Bonds3

About 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone

2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 84607778) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID84607778
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCNC(C)C2)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-9-17(6-5-16-10)14(18)8-11-3-4-13(19-2)12(15)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyHSUKKVSYJBAZBV-UHFFFAOYSA-N
XLogP1.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516337
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
2-(2,6-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119579172
2-(3-bromo-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110767784
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 141128589
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone (CID 84607778) is 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone is COc1ccc(CC(=O)N2CCNC(C)C2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is HSUKKVSYJBAZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-9-17(6-5-16-10)14(18)8-11-3-4-13(19-2)12(15)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 1.82, 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-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 84607778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).