N,N'-bis[2-(4-methoxyphenyl)ethyl]propanediamide

• ChemBase ID: 229129
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(C(=O)NCCc1ccc(cc1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O4/c1-26-18-7-3-16(4-8-18)11-13-22-20(24)15-21(25)23-14-12-17-5-9-19(27-2)10-6-17/h3-10H,11-15H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: BKOWFUHGWRIXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis[2-(4-methoxyphenyl)ethyl]propanediamide
• IUPAC Traditional name: N,N'-bis[2-(4-methoxyphenyl)ethyl]propanediamide
• Synonyms: N,N'-Bis-[2-(4-methoxy-phenyl)-ethyl]-malonamide

Database IDs

• MDL Number: MFCD03147306
• PubChem SID: 164285039
• PubChem CID: 2360210

CALCULATED PROPERTIES

• Acid pKa: 12.7240095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2132757
• LogD (pH = 7.4): 2.2132738
• Log P: 2.2132757
• Molar Refractivity: 104.0872 cm^3
• Polarizability: 40.264442 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%