2-{[2-(4-benzylpiperazin-1-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid

• ChemBase ID: 36375
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-29-20-9-7-19(8-10-20)25(17-22(27)28)16-21(26)24-13-11-23(12-14-24)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,27,28)
• InChIKey: NOKHRLJLBRIRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-benzylpiperazin-1-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• IUPAC Traditional name: {[2-(4-benzylpiperazin-1-yl)-2-oxoethyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027665
• PubChem SID: 160999682
• PubChem CID: 25220049

CALCULATED PROPERTIES

• Acid pKa: 3.7479045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5576051
• LogD (pH = 7.4): -0.93146324
• Log P: -0.56463253
• Molar Refractivity: 111.3973 cm^3
• Polarizability: 42.673725 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false