2-({2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid

• ChemBase ID: 36407
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCN(c2c(ccc(c2)C)C)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H27N3O3/c1-17-8-9-18(2)20(14-17)23-10-12-24(13-11-23)21(26)15-25(16-22(27)28)19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28)
• InChIKey: HNGBPMPULFXPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027698
• PubChem SID: 160999714
• PubChem CID: 25220082

CALCULATED PROPERTIES

• Acid pKa: 4.4932575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1752834
• LogD (pH = 7.4): 0.45903137
• Log P: 2.9981282
• Molar Refractivity: 110.9024 cm^3
• Polarizability: 41.4561 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false