CAS 1142209-91-3

4-[3-[2-[Methyl[[(3-methylphenyl)amino]carbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid

Description:

4-[3-[2-[Methyl[[(3-methylphenyl)amino]carbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid is a complex organic compound characterized by its multi-functional groups, including an oxadiazole ring, an amino group, and a carboxylic acid moiety. The presence of the oxadiazole ring suggests potential applications in pharmaceuticals or materials science due to its heterocyclic nature, which can impart unique electronic and chemical properties. The compound features a benzoic acid structure, indicating acidity and potential for hydrogen bonding, which may influence its solubility and reactivity. The methyl and phenyl substituents contribute to its hydrophobic characteristics, potentially affecting its interaction with biological systems or solvents. Additionally, the compound's intricate structure may allow for specific interactions with biological targets, making it of interest in medicinal chemistry. Overall, this substance exemplifies the complexity often found in drug-like molecules, combining various functional groups that can influence its chemical behavior and biological activity.

Formula: C₂₀H₂₀N₄O₄

InChI: InChI=1S/C20H20N4O4/c1-13-4-3-5-16(12-13)21-20(27)24(2)11-10-17-22-18(28-23-17)14-6-8-15(9-7-14)19(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,27)(H,25,26)

InChI key: InChIKey=NNWXGBOPCZTLTI-UHFFFAOYSA-N

SMILES: C(CN(C(NC1=CC(C)=CC=C1)=O)C)C=2N=C(ON2)C3=CC=C(C(O)=O)C=C3

Synonyms:

• 4-[3-[2-[Methyl[[(3-methylphenyl)amino]carbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
• Benzoic acid, 4-[3-[2-[methyl[[(3-methylphenyl)amino]carbonyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-
• 4-{3-[2-(Methyl{[(3-methylphenyl)amino]carbonyl}-amino)ethyl]-1,2,4-oxadiazol-5-yl}benzoic aci
• benzoic acid, 4-[3-[2-[methyl[[(3-methylphenyl)amino]carbo
• 4-{3-[2-(methyl{[(3-methylphenyl)amino]carbonyl}amino)ethyl]-1,2,4-oxadiazol-5-yl}ben