4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

• ChemBase ID: 129123
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: O(c1ccc(cc1)C(=N)N)CCCOc1ccc(C(=N)N)cc1
• Canonical SMILES: NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
• InChIKey: WTFXJFJYEJZMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide
• IUPAC Traditional name: propamidine
• Synonyms: Propamidine

Database IDs

• CAS Number: 104-32-5
• PubChem SID: 162223422
• PubChem CID: 64949
• ATC CODE: S01AX15; D08AC03
• CHEMBL: 23013
• Chemspider ID: 58475
• Wikipedia Title: Propamidine

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.4702904
• LogD (pH = 7.4): -3.461998
• Log P: 1.3605208
• Molar Refractivity: 111.2838 cm^3
• Polarizability: 34.18103 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true