3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid

C15H20N2O3 — CID 122033180

IUPAC3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
SMILESCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)C1=O
InChIInChI=1S/C15H20N2O3/c1-3-16-7-8-17(11(2)14(16)18)10-12-5-4-6-13(9-12)15(19)20/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyXTEKXVBTSXCCJA-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.44
Rot. Bonds4

About 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid

3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid (PubChem CID 122033180) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
PubChem CID122033180
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
SMILESCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)C1=O
InChIInChI=1S/C15H20N2O3/c1-3-16-7-8-17(11(2)14(16)18)10-12-5-4-6-13(9-12)15(19)20/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyXTEKXVBTSXCCJA-UHFFFAOYSA-N
XLogP1.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid 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

3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-[(8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzoic acid
CID 122033267
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[4-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]pyrazol-1-yl]propanoic acid
CID 74231336
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 66069699
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid (CID 122033180) is 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid is CCN1CCN(Cc2cccc(C(=O)O)c2)C(C)C1=O.
What is the InChIKey of 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
The InChIKey is XTEKXVBTSXCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-16-7-8-17(11(2)14(16)18)10-12-5-4-6-13(9-12)15(19)20/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122033180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).