1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone

C14H19BrN2O2 — CID 170862157

IUPAC1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C)CC2)c(O)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(13(18)8-12(10)15)14(19)9-17-5-3-16(2)4-6-17/h7-8,18H,3-6,9H2,1-2H3
InChIKeyFZNKAXFLNYAXKS-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.89
Rot. Bonds3

About 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone

1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170862157) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170862157
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(C)CC2)c(O)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(13(18)8-12(10)15)14(19)9-17-5-3-16(2)4-6-17/h7-8,18H,3-6,9H2,1-2H3
InChIKeyFZNKAXFLNYAXKS-UHFFFAOYSA-N
XLogP1.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862066
1-(4-hydroxy-2,3,5-trimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862015
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812
1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861545
1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
CID 83988263
1-(2,5-dimethylfuran-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861107
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125
1-(2,5-dimethyl-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193553
1-(2-methoxy-3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193340
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-(3,4-dibromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861161
2-(4-methylpiperazin-1-yl)-1-(5-methyl-2-propan-2-yloxyphenyl)ethanone
CID 93192786

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone (CID 170862157) is 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone is Cc1cc(C(=O)CN2CCN(C)CC2)c(O)cc1Br.
What is the InChIKey of 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FZNKAXFLNYAXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-11(13(18)8-12(10)15)14(19)9-17-5-3-16(2)4-6-17/h7-8,18H,3-6,9H2,1-2H3.
What are the key properties of 1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(4-bromo-2-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 1.89, 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-hydroxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170862157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).