1-{3-[4-(dimethylamino)phenyl]phenyl}-3,3-dimethylurea

• ChemBase ID: 313176
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1c(ccc(c1)c1cc(ccc1)NC(=O)N(C)C)N(C)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)
• InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(dimethylamino)phenyl]phenyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{3-[4-(dimethylamino)phenyl]phenyl}-3,3-dimethylurea
• Synonyms: Atglistatin

Database IDs

• CAS Number: 1469924-27-3

CALCULATED PROPERTIES

• Acid pKa: 13.329918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0020602
• LogD (pH = 7.4): 3.0789573
• Log P: 3.080032
• Molar Refractivity: 88.9559 cm^3
• Polarizability: 33.992283 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base