N-[[4-(2,3-Dihydroxypropyl)-3-Methoxyphenyl]Methyl]Nonanamide
[CAS# 147465-43-8]

Identification

• Name: N-[[4-(2,3-Dihydroxypropyl)-3-Methoxyphenyl]Methyl]Nonanamide
• Synonyms: N-[[4-(2,3-Dihydroxypropyl)-3-Methoxy-Phenyl]Methyl]Nonanamide; N-(4-Glyceryl-3-Methoxy-Benzyl)Pelargonamide; Glyceryl Nonivamide
• Molecular Formula: C₂₀H₃₃NO₄
• Molecular Weight: 351.49
• CAS Registry Number: 147465-43-8
• SMILES: C1=C(C(=CC=C1CNC(CCCCCCCC)=O)CC(CO)O)OC
• InChI: 1S/C20H33NO4/c1-3-4-5-6-7-8-9-20(24)21-14-16-10-11-17(13-18(23)15-22)19(12-16)25-2/h10-12,18,22-23H,3-9,13-15H2,1-2H3,(H,21,24)
• InChIKey: ZPRQZUALRQVYOJ-UHFFFAOYSA-N

Properties

• Density: 1.068g/cm³ (Cal.)
• Boiling point: 581.757°C at 760 mmHg (Cal.)
• Flash point: 305.636°C (Cal.)

References

• (1): William Bains, Antranig Basman and Cat White. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study, Progress in Biophysics and Molecular Biology 2004, 86 (2), 205-233