3-amino-1-[(1s,3s,5R,7S)-3-(4-methylphenyl)adamantan-1-yl]urea

• ChemBase ID: 77425
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: [C@H]12C[C@@H]3C[C@](C1)(C[C@](C3)(C2)c1ccc(cc1)C)NC(=O)NN
• Canonical SMILES: NNC(=O)N[C@]12C[C@@H]3C[C@H](C1)C[C@@](C2)(C3)c1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O/c1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)20-16(22)21-19/h2-5,13-14H,6-11,19H2,1H3,(H2,20,21,22)/t13?,14?,17-,18-
• InChIKey: LNBAWWJKTKKANZ-JCZKHZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(1s,3s,5R,7S)-3-(4-methylphenyl)adamantan-1-yl]urea
• IUPAC Traditional name: 3-amino-1-[(1s,3s,5R,7S)-3-(4-methylphenyl)adamantan-1-yl]urea
• Synonyms: N-[3-(4-Methylphenyl)adamant-1-yl]hydrazinecarboxamide

Database IDs

• MDL Number: MFCD01837917
• PubChem SID: 162042298
• PubChem CID: 1547763

CALCULATED PROPERTIES

• Acid pKa: 12.865018
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6004043
• LogD (pH = 7.4): 2.6020234
• Log P: 2.6020453
• Molar Refractivity: 87.7515 cm^3
• Polarizability: 33.933002 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant