2-[(2-oxo-2-{4-[(E)-2-phenylethenyl]piperazin-1-yl}ethyl)(phenyl)amino]acetic acid

• ChemBase ID: 36408
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1CCN(/C=C/c2ccccc2)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCN(CC1)/C=C/c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(17-25(18-22(27)28)20-9-5-2-6-10-20)24-15-13-23(14-16-24)12-11-19-7-3-1-4-8-19/h1-12H,13-18H2,(H,27,28)/b12-11+
• InChIKey: RVNJRXUXCBQUQR-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2-{4-[(E)-2-phenylethenyl]piperazin-1-yl}ethyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-oxo-2-{4-[(E)-2-phenylethenyl]piperazin-1-yl}ethyl)(phenyl)amino]acetic acid
• Synonyms: [(2-Oxo-2-{4-[(E)-2-phenylvinyl]piperazin-1-yl}ethyl)(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027699
• PubChem SID: 160999715
• PubChem CID: 25220083

CALCULATED PROPERTIES

• Acid pKa: 3.9914649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47274116
• LogD (pH = 7.4): -0.49084783
• Log P: 0.5003529
• Molar Refractivity: 109.7822 cm^3
• Polarizability: 41.43492 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false