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

C19H21NO3 — CID 119179454

IUPAC4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
SMILESCc1ccccc1CN(C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-3-4-6-17(14)13-20(2)18(21)12-9-15-7-10-16(11-8-15)19(22)23/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)
InChIKeyCEZAHRRZMKMIJM-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.28
Rot. Bonds6

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

4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 119179454) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
PubChem CID119179454
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
SMILESCc1ccccc1CN(C)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-3-4-6-17(14)13-20(2)18(21)12-9-15-7-10-16(11-8-15)19(22)23/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)
InChIKeyCEZAHRRZMKMIJM-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-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]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-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
3-(4-fluorophenyl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 134049187
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
3-(tert-butylamino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 60849544
4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid
CID 119181081
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
CID 82071678
5-chloro-N-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 43578825
4-[3-[1-(2-chlorophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119180616

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid (CID 119179454) is 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid is Cc1ccccc1CN(C)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is CEZAHRRZMKMIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-5-3-4-6-17(14)13-20(2)18(21)12-9-15-7-10-16(11-8-15)19(22)23/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]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-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119179454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).