1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone

C13H17BrN2O2 — CID 170862066

IUPAC1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(Br)cc2O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-15-4-6-16(7-5-15)9-13(18)11-3-2-10(14)8-12(11)17/h2-3,8,17H,4-7,9H2,1H3
InChIKeyHWDUEWQQXBCJSZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone

1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170862066) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170862066
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(Br)cc2O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-15-4-6-16(7-5-15)9-13(18)11-3-2-10(14)8-12(11)17/h2-3,8,17H,4-7,9H2,1H3
InChIKeyHWDUEWQQXBCJSZ-UHFFFAOYSA-N
XLogP1.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862157
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812
1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82779231
2-bromo-1-(4-bromo-2-hydroxyphenyl)ethanone
CID 91882526
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 166463445
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125
(4-bromo-2-hydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62890375
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862015
1-(2-methoxy-4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 43794429
1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861545
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone (CID 170862066) is 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc(Br)cc2O)CC1.
What is the InChIKey of 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HWDUEWQQXBCJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15-4-6-16(7-5-15)9-13(18)11-3-2-10(14)8-12(11)17/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 313.19 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170862066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).