4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid

C13H16N2O3 — CID 63212554

IUPAC4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC(=O)NC1CC1
InChIInChI=1S/C13H16N2O3/c1-8-6-9(13(17)18)2-5-11(8)14-7-12(16)15-10-3-4-10/h2,5-6,10,14H,3-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyJUQDCLIITDEZBU-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.38
Rot. Bonds5

About 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid

4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid (PubChem CID 63212554) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
PubChem CID63212554
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC(=O)NC1CC1
InChIInChI=1S/C13H16N2O3/c1-8-6-9(13(17)18)2-5-11(8)14-7-12(16)15-10-3-4-10/h2,5-6,10,14H,3-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyJUQDCLIITDEZBU-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(cyclopropylamino)-2-oxoethyl]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-cyclohexyl-3-methyl-4-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]amino]benzamide
CID 60561835
2-(2-amino-4-methylanilino)-N-cyclopropylacetamide
CID 43568194
2-(2-amino-4,5-dimethylanilino)-N-cyclopropylacetamide
CID 114281228
4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
CID 61202694
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
N-cycloheptyl-4-(ethylamino)-3-methylbenzamide
CID 63210563
N-cyclohexyl-3-methyl-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 55917998
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid (CID 63212554) is 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCC(=O)NC1CC1.
What is the InChIKey of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid?
The InChIKey is JUQDCLIITDEZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-6-9(13(17)18)2-5-11(8)14-7-12(16)15-10-3-4-10/h2,5-6,10,14H,3-4,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid?
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 63212554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).