ethyl N-(2-{6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate

• ChemBase ID: 201627
• Molecular Formular: C21H25N3O8
• Molecular Mass: 447.4385
• Monoisotopic Mass: 447.16416478
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=O)OCC)C)OCO3)OC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CCOC(=O)N(CCc1cc2OCOc2c(c1C=C1C(=O)N(C)C(=O)N(C1=O)C)OC)C
• InChI: InChI=1S/C21H25N3O8/c1-6-30-21(28)22(2)8-7-12-9-15-17(32-11-31-15)16(29-5)13(12)10-14-18(25)23(3)20(27)24(4)19(14)26/h9-10H,6-8,11H2,1-5H3
• InChIKey: KQQJIRDYSSUWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-{6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate
• IUPAC Traditional name: ethyl N-(2-{6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate

Database IDs

• PubChem SID: 164257537
• PubChem CID: 1760634

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1293693
• LogD (pH = 7.4): 1.1293693
• Log P: 1.1293693
• Molar Refractivity: 112.0858 cm^3
• Polarizability: 42.926655 Å^3
• Polar Surface Area: 114.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds