4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride

C13H17ClN2O3 — CID 142651914

IUPAC4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)C(=O)C1.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-14-6-7-15(12(16)9-14)8-10-2-4-11(5-3-10)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);1H
InChIKeySQZNCWNKQIUPGN-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.08
Rot. Bonds3

About 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride

4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride (PubChem CID 142651914) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride
PubChem CID142651914
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)C(=O)C1.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-14-6-7-15(12(16)9-14)8-10-2-4-11(5-3-10)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);1H
InChIKeySQZNCWNKQIUPGN-UHFFFAOYSA-N
XLogP1.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride 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

1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 58978239
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one
CID 111436483
4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 122029124
4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
CID 21401470
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
4-[[4-[(3-chlorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzoic acid
CID 53214174
(2R)-2-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]butanoic acid
CID 129401535

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride (CID 142651914) is 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride is CN1CCN(Cc2ccc(C(=O)O)cc2)C(=O)C1.Cl.
What is the InChIKey of 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is SQZNCWNKQIUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.ClH/c1-14-6-7-15(12(16)9-14)8-10-2-4-11(5-3-10)13(17)18;/h2-5H,6-9H2,1H3,(H,17,18);1H.
What are the key properties of 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride?
4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 284.74 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 142651914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).