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

C14H19BrN2O2 — CID 176516337

IUPAC2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(Br)ccc1CC(=O)N1CCNC(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-9-17(6-5-16-10)14(18)7-11-3-4-12(15)8-13(11)19-2/h3-4,8,10,16H,5-7,9H2,1-2H3
InChIKeyIDUMXMYXJXVNHR-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.82
Rot. Bonds3

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

2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 176516337) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID176516337
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCOc1cc(Br)ccc1CC(=O)N1CCNC(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-9-17(6-5-16-10)14(18)7-11-3-4-12(15)8-13(11)19-2/h3-4,8,10,16H,5-7,9H2,1-2H3
InChIKeyIDUMXMYXJXVNHR-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-(3-methylpiperazin-1-yl)ethanone
CID 84607778
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-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
(3R)-1-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510186
2-(2,6-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119579172
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
2-(2-methoxyanilino)-1-(3-methylpiperazin-1-yl)ethanone
CID 119577129

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone (CID 176516337) is 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone is COc1cc(Br)ccc1CC(=O)N1CCNC(C)C1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is IDUMXMYXJXVNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-9-17(6-5-16-10)14(18)7-11-3-4-12(15)8-13(11)19-2/h3-4,8,10,16H,5-7,9H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone?
2-(4-bromo-2-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-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 176516337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).