1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(propan-2-yl)urea

• ChemBase ID: 202030
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)NC(C)C)C)C=O)OC
• Canonical SMILES: O=Cc1c(CCN(C(=O)NC(C)C)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C16H22N2O5/c1-10(2)17-16(20)18(3)6-5-11-7-13-15(23-9-22-13)14(21-4)12(11)8-19/h7-8,10H,5-6,9H2,1-4H3,(H,17,20)
• InChIKey: JSADAYCOEDFIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257940
• PubChem CID: 909030

CALCULATED PROPERTIES

• Acid pKa: 14.521107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2717761
• LogD (pH = 7.4): 1.2717762
• Log P: 1.2717762
• Molar Refractivity: 85.1818 cm^3
• Polarizability: 32.50604 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