1-N,4-N-bis(2-carbamoylphenyl)benzene-1,4-dicarboxamide

• ChemBase ID: 189388
• Molecular Formular: C22H18N4O4
• Molecular Mass: 402.40272
• Monoisotopic Mass: 402.13280508
• SMILES: c1(c(NC(=O)c2ccc(C(=O)Nc3c(C(=O)N)cccc3)cc2)cccc1)C(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)Nc1ccccc1C(=O)N)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C22H18N4O4/c23-19(27)15-5-1-3-7-17(15)25-21(29)13-9-11-14(12-10-13)22(30)26-18-8-4-2-6-16(18)20(24)28/h1-12H,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)
• InChIKey: PIDYOOGTVDDMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,4-N-bis(2-carbamoylphenyl)benzene-1,4-dicarboxamide
• IUPAC Traditional name: 1-N,4-N-bis(2-carbamoylphenyl)benzene-1,4-dicarboxamide

Database IDs

• PubChem SID: 164245298
• PubChem CID: 1380943

CALCULATED PROPERTIES

• Acid pKa: 9.9780445
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.1582823
• LogD (pH = 7.4): 3.1572073
• Log P: 3.158296
• Molar Refractivity: 115.2818 cm^3
• Polarizability: 41.23476 Å^3
• Polar Surface Area: 144.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds