{[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea

• ChemBase ID: 189941
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C12=C(N3C(C/C/1=N\NC(=O)N)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: NC(=O)N/N=C/1\CC2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cccc1
• InChI: InChI=1S/C20H24N4O2/c1-20(2)10-16-18(17(25)11-20)14(22-23-19(21)26)9-15-13-6-4-3-5-12(13)7-8-24(15)16/h3-6,15H,7-11H2,1-2H3,(H3,21,23,26)/b22-14+
• InChIKey: KRJRTJDGLJQBTE-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea
• IUPAC Traditional name: [(8E)-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]aminourea

Database IDs

• PubChem SID: 164245851
• PubChem CID: 9634629

CALCULATED PROPERTIES

• Acid pKa: 11.798953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7598295
• LogD (pH = 7.4): 2.184481
• Log P: 2.1937828
• Molar Refractivity: 101.0953 cm^3
• Polarizability: 37.885746 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds