[(E)-[1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]amino]urea

• ChemBase ID: 181852
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: c12c(cc(c(c1)/C(=N/NC(=O)N)/C)CC)C(CCC2(C)C)(C)C
• Canonical SMILES: CCc1cc2c(cc1/C(=N/NC(=O)N)/C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C19H29N3O/c1-7-13-10-15-16(19(5,6)9-8-18(15,3)4)11-14(13)12(2)21-22-17(20)23/h10-11H,7-9H2,1-6H3,(H3,20,22,23)/b21-12+
• InChIKey: ZOKUWCBSYFZEDN-CIAFOILYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]amino]urea
• IUPAC Traditional name: (E)-[1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]aminourea

Database IDs

• PubChem SID: 164237762
• PubChem CID: 5757430

CALCULATED PROPERTIES

• Acid pKa: 11.826365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.204758
• LogD (pH = 7.4): 4.20492
• Log P: 4.2049365
• Molar Refractivity: 95.2323 cm^3
• Polarizability: 36.364338 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds