3-oxo-N-({4-[(3-oxobutanamido)methyl]phenyl}methyl)butanamide

• ChemBase ID: 796508
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1c(ccc(c1)CNC(=O)CC(=O)C)CNC(=O)CC(=O)C
• Canonical SMILES: O=C(CC(=O)C)NCc1ccc(cc1)CNC(=O)CC(=O)C
• InChI: InChI=1S/C16H20N2O4/c1-11(19)7-15(21)17-9-13-3-5-14(6-4-13)10-18-16(22)8-12(2)20/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: SUZSYUHKIKCNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-({4-[(3-oxobutanamido)methyl]phenyl}methyl)butanamide
• IUPAC Traditional name: 3-oxo-N-({4-[(3-oxobutanamido)methyl]phenyl}methyl)butanamide
• Synonyms: N,N'-(2,5-DiMethyl-1,4-phenylene)bis(3-oxobutanaMide)

Database IDs

• CAS Number: 24304-50-5

CALCULATED PROPERTIES

• Acid pKa: 10.611557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30618048
• LogD (pH = 7.4): 0.30591723
• Log P: 0.30618384
• Molar Refractivity: 81.6828 cm^3
• Polarizability: 31.33248 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%