3-methyl-2-(propylcarbamoylamino)benzoic acid

C12H16N2O3 — CID 28785842

IUPAC3-methyl-2-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-3-7-13-12(17)14-10-8(2)5-4-6-9(10)11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUNAXPPKDCMLCKS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds4

About 3-methyl-2-(propylcarbamoylamino)benzoic acid

3-methyl-2-(propylcarbamoylamino)benzoic acid (PubChem CID 28785842) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methyl-2-(propylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(propylcarbamoylamino)benzoic acid
PubChem CID28785842
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-methyl-2-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-3-7-13-12(17)14-10-8(2)5-4-6-9(10)11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUNAXPPKDCMLCKS-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-(propylcarbamoylamino)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

2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(propylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(propylcarbamoylamino)benzoic acid (CID 28785842) is 3-methyl-2-(propylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(propylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(propylcarbamoylamino)benzoic acid is CCCNC(=O)Nc1c(C)cccc1C(=O)O.
What is the InChIKey of 3-methyl-2-(propylcarbamoylamino)benzoic acid?
The InChIKey is UNAXPPKDCMLCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-7-13-12(17)14-10-8(2)5-4-6-9(10)11(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-2-(propylcarbamoylamino)benzoic acid?
3-methyl-2-(propylcarbamoylamino)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(propylcarbamoylamino)benzoic acid is sourced from PubChem (CID 28785842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).