2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid

C15H21N3O3 — CID 61190598

IUPAC2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid
SMILESCCN1CCN(C(=O)Nc2c(C)cccc2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-3-17-7-9-18(10-8-17)15(21)16-13-11(2)5-4-6-12(13)14(19)20/h4-6H,3,7-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDYCDEAFIIIQSRL-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds3

About 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid

2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid (PubChem CID 61190598) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid
PubChem CID61190598
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid
SMILESCCN1CCN(C(=O)Nc2c(C)cccc2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-3-17-7-9-18(10-8-17)15(21)16-13-11(2)5-4-6-12(13)14(19)20/h4-6H,3,7-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDYCDEAFIIIQSRL-UHFFFAOYSA-N
XLogP1.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic 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

N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
N-(2,6-dimethoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108867993
2-[(3-ethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 61203294
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62941573
3-methyl-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 106315818
2-[(4-ethylpiperazine-1-carbonyl)amino]-5-hydroxybenzoic acid
CID 61406321
N-(2,6-dimethylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104947
4-butyl-N-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 113103802
3-(2,6-dimethylanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017526
4-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113107875
N-(2-fluoro-6-methylphenyl)azetidine-1-carboxamide
CID 134177696
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105451

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid (CID 61190598) is 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid is CCN1CCN(C(=O)Nc2c(C)cccc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid?
The InChIKey is DYCDEAFIIIQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-17-7-9-18(10-8-17)15(21)16-13-11(2)5-4-6-12(13)14(19)20/h4-6H,3,7-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid?
2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 61190598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).