N,N'-bis(4-ethoxyphenyl)ethanimidamide hydrate hydrochloride

• ChemBase ID: 106765
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: O.Cl.CCOc1ccc(N/C(=N/c2ccc(OCC)cc2)/C)cc1
• Canonical SMILES: CCOc1ccc(cc1)N/C(=N/c1ccc(cc1)OCC)/C.O.Cl
• InChI: InChI=1S/C18H22N2O2.ClH.H2O/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);1H;1H2
• InChIKey: YKVNPJUSRMCNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-ethoxyphenyl)ethanimidamide hydrate hydrochloride
• IUPAC Traditional name: N,N'-bis(4-ethoxyphenyl)ethanimidamide hydrate hydrochloride
• Synonyms: PHENACAINE HYDROCHLORIDE

Database IDs

• CAS Number: 6153-19-1
• PubChem SID: 162087226
• PubChem CID: 166536

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

DETAILS

MP Biomedicals - 05201349

MP Biomedicals Rare Chemical collection