N,N'-bis(2-methoxyphenyl)propanediamide

• ChemBase ID: 229168
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: C(=O)(CC(=O)Nc1c(OC)cccc1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C17H18N2O4/c1-22-14-9-5-3-7-12(14)18-16(20)11-17(21)19-13-8-4-6-10-15(13)23-2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: PJWNNDDRRUKOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-methoxyphenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2-methoxyphenyl)propanediamide
• Synonyms: N,N'-Bis-(2-methoxy-phenyl)-malonamide

Database IDs

• CAS Number: 7056-72-6
• MDL Number: MFCD00400047
• PubChem SID: 164285078
• PubChem CID: 685575

CALCULATED PROPERTIES

• Acid pKa: 11.900554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.222144
• LogD (pH = 7.4): 2.222131
• Log P: 2.222144
• Molar Refractivity: 88.4688 cm^3
• Polarizability: 32.891636 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%