N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide

• ChemBase ID: 82941
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: N(C(=O)c1cc(c(cc1)OC)OC)(Cc1ccco1)CCC#N
• Canonical SMILES: N#CCCN(C(=O)c1ccc(c(c1)OC)OC)Cc1ccco1
• InChI: InChI=1S/C17H18N2O4/c1-21-15-7-6-13(11-16(15)22-2)17(20)19(9-4-8-18)12-14-5-3-10-23-14/h3,5-7,10-11H,4,9,12H2,1-2H3
• InChIKey: DMCLPGWMIFETJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
• IUPAC Traditional name: N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3,4-dimethoxybenzamide
• Synonyms: N-(2-cyanoethyl)-N-(2-furylmethyl)-3,4-dimethoxybenzamide

Database IDs

• MDL Number: MFCD01570531
• PubChem SID: 162070060
• PubChem CID: 2779337

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5135602
• LogD (pH = 7.4): 1.5135604
• Log P: 1.5135604
• Molar Refractivity: 84.623 cm^3
• Polarizability: 31.90159 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true