1-cyclohexyl-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylurea

• ChemBase ID: 199586
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)NC1CCCCC1)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=O)NC2CCCCC2)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C19H26N2O5/c1-21(19(23)20-14-6-4-3-5-7-14)9-8-13-10-16-18(26-12-25-16)17(24-2)15(13)11-22/h10-11,14H,3-9,12H2,1-2H3,(H,20,23)
• InChIKey: DRHLFVDMYYLACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-cyclohexyl-3-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-3-methylurea

Database IDs

• PubChem SID: 164255496
• PubChem CID: 1804003

CALCULATED PROPERTIES

• Acid pKa: 14.611338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2976635
• LogD (pH = 7.4): 2.2976637
• Log P: 2.2976637
• Molar Refractivity: 97.0286 cm^3
• Polarizability: 37.285435 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds