(E)-N,N'-bis(4-ethoxyphenyl)ethenimidamide

• ChemBase ID: 128910
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: O(c1ccc(cc1)N/C(=N/c1ccc(OCC)cc1)/C)CC
• Canonical SMILES: CCOc1ccc(cc1)N/C(=N/c1ccc(cc1)OCC)/C
• InChI: InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)
• InChIKey: QXDAEKSDNVPFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N,N'-bis(4-ethoxyphenyl)ethenimidamide
• IUPAC Traditional name: phenacaine
• Synonyms: Phenacaine

Database IDs

• CAS Number: 101-93-9
• PubChem SID: 162223212
• PubChem CID: 7588
• CHEMBL: 127123
• Chemspider ID: 7307
• Wikipedia Title: Phenacaine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9184375
• LogD (pH = 7.4): 2.6841846
• Log P: 3.670988
• Molar Refractivity: 92.0902 cm^3
• Polarizability: 34.170967 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true