3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid

C14H19NO3 — CID 68655036

IUPAC3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
SMILESCCCCN(C)C(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-4-5-6-15(3)13(16)11-7-10(2)8-12(9-11)14(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyKPILCIOMPONOTJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.57
Rot. Bonds5

About 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid

3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid (PubChem CID 68655036) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
PubChem CID68655036
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
SMILESCCCCN(C)C(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-4-5-6-15(3)13(16)11-7-10(2)8-12(9-11)14(17)18/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyKPILCIOMPONOTJ-UHFFFAOYSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[butyl(methyl)carbamoyl]-5-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

4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
4-N-butyl-1-N-(3,5-dimethylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048813
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900
3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
1-N-butyl-3-N,3-N-diethyl-1-N-methylbenzene-1,3-dicarboxamide
CID 109055821
tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
CID 158680105
5-[butyl(methyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414823
3-bromo-N-[2-(dimethylamino)ethyl]-N,5-dimethylbenzamide
CID 104852714
1-N-butyl-3-N-ethyl-1-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109056371

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid (CID 68655036) is 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid is CCCCN(C)C(=O)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid?
The InChIKey is KPILCIOMPONOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-6-15(3)13(16)11-7-10(2)8-12(9-11)14(17)18/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid?
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 68655036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).