1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one

C14H19BrN2O2 — CID 84607852

IUPAC1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
SMILESCc1ccc(N2C(=O)C(CO)N(C)CC2C)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-9-4-5-11(6-12(9)15)17-10(2)7-16(3)13(8-18)14(17)19/h4-6,10,13,18H,7-8H2,1-3H3
InChIKeyBBRNUQIEQIOVIG-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.79
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one

1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one (PubChem CID 84607852) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
PubChem CID84607852
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
SMILESCc1ccc(N2C(=O)C(CO)N(C)CC2C)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-9-4-5-11(6-12(9)15)17-10(2)7-16(3)13(8-18)14(17)19/h4-6,10,13,18H,7-8H2,1-3H3
InChIKeyBBRNUQIEQIOVIG-UHFFFAOYSA-N
XLogP1.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one 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

2-[1-(3-bromo-4-methylphenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610675
1-(4-bromophenyl)-3-(hydroxymethyl)-4,6-dimethyl-1,4-diazepan-2-one
CID 84608075
4-(3-bromo-4-methylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009573
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[3-(3-bromo-4-methylphenyl)-1-methyl-2-oxoimidazolidin-4-yl]acetic acid
CID 84607617
1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82489526
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
CID 84606875
1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022358
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-[4-(2-bromophenyl)-1,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604814

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one (CID 84607852) is 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one is Cc1ccc(N2C(=O)C(CO)N(C)CC2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one?
The InChIKey is BBRNUQIEQIOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-4-5-11(6-12(9)15)17-10(2)7-16(3)13(8-18)14(17)19/h4-6,10,13,18H,7-8H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one?
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one is sourced from PubChem (CID 84607852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).