1-N,2-N-dibenzylbenzene-1,2-dicarboxamide

• ChemBase ID: 146297
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: c1ccc(cc1)CNC(=O)c1ccccc1C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)NCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C22H20N2O2/c25-21(23-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(26)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,25)(H,24,26)
• InChIKey: STGVIVVZSAQRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,2-N-dibenzylbenzene-1,2-dicarboxamide
• IUPAC Traditional name: 1-N,2-N-dibenzylbenzene-1,2-dicarboxamide
• Synonyms: N,N′-Dibenzylphthalamide; N,N′-二苄基酞酰胺

Database IDs

• CAS Number: 38228-99-8
• MDL Number: MFCD00274279
• PubChem SID: 24868745; 162240495
• PubChem CID: 230311

CALCULATED PROPERTIES

• Acid pKa: 14.023815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5708246
• LogD (pH = 7.4): 3.5708246
• Log P: 3.5708249
• Molar Refractivity: 103.2334 cm^3
• Polarizability: 38.868412 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: C6H4-1,2-(CONHCH2C6H5)2

DETAILS

Sigma Aldrich - 452998

Packaging
5, 25 g in glass bottle