4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid

C19H21NO3 — CID 119225951

IUPAC4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
SMILESCc1ccccc1CCC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-3-4-6-16(14)11-12-18(21)20(2)13-15-7-9-17(10-8-15)19(22)23/h3-10H,11-13H2,1-2H3,(H,22,23)
InChIKeyJLMQPCREKYBUFQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.28
Rot. Bonds6

About 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid

4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid (PubChem CID 119225951) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
PubChem CID119225951
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
SMILESCc1ccccc1CCC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-3-4-6-16(14)11-12-18(21)20(2)13-15-7-9-17(10-8-15)19(22)23/h3-10H,11-13H2,1-2H3,(H,22,23)
InChIKeyJLMQPCREKYBUFQ-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]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

4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
3-(4-fluorophenyl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 134049187
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 62367265
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240
2-[3-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 120550891
3-(2-aminophenyl)-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 107272887
4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
CID 119226133

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid (CID 119225951) is 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid is Cc1ccccc1CCC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is JLMQPCREKYBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-5-3-4-6-16(14)11-12-18(21)20(2)13-15-7-9-17(10-8-15)19(22)23/h3-10H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid?
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119225951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).