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

• ChemBase ID: 204519
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)NC(C)C)C)/C=N/O)OC
• Canonical SMILES: O/N=C/c1c(CCN(C(=O)NC(C)C)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C16H23N3O5/c1-10(2)18-16(20)19(3)6-5-11-7-13-15(24-9-23-13)14(22-4)12(11)8-17-21/h7-8,10,21H,5-6,9H2,1-4H3,(H,18,20)/b17-8+
• InChIKey: RTBAQOGGQQNOHH-CAOOACKPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260429
• PubChem CID: 6875203

CALCULATED PROPERTIES

• Acid pKa: 7.165556
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2719465
• LogD (pH = 7.4): 0.8504926
• Log P: 1.281256
• Molar Refractivity: 89.0035 cm^3
• Polarizability: 33.869717 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds