N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

• ChemBase ID: 4584
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1cc(ccc1)c1ccc(n1CC(=O)NC(=N)N)c1ccccc1
• Canonical SMILES: O=C(Cn1c(ccc1c1ccccc1)c1ccccc1)NC(=N)N
• InChI: InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
• InChIKey: WVLDNAVUCUAGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
• IUPAC Traditional name: N-carbamimidoyl-2-(2,5-diphenylpyrrol-1-yl)acetamide
• Synonyms: N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

Database IDs

• PubChem SID: 160968016; 99443401
• PubChem CID: 11290116

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7131662
• Log P: 2.8071907
• Molar Refractivity: 104.4844 cm^3
• Polarizability: 38.601204 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.296335
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5309092

ALOGPS 2.1

• Log P: 2.73
• LOG S: -4.15
• Solubility (Water): 2.28e-02 g/l

DETAILS

DrugBank - DB06930

Drug information: experimental