3-(2,4-dimethoxyphenyl)-1-[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]urea

• ChemBase ID: 194018
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C(=O)(N[C@H](C(=O)NN)Cc1ccccc1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: NNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C18H22N4O4/c1-25-13-8-9-14(16(11-13)26-2)20-18(24)21-15(17(23)22-19)10-12-6-4-3-5-7-12/h3-9,11,15H,10,19H2,1-2H3,(H,22,23)(H2,20,21,24)/t15-/m0/s1
• InChIKey: IPOPVOOVCIQYNL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-1-[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]urea
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-1-[(1S)-1-(hydrazinecarbonyl)-2-phenylethyl]urea

Database IDs

• PubChem SID: 164249928
• PubChem CID: 7082654

CALCULATED PROPERTIES

• Acid pKa: 11.883046
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3844663
• LogD (pH = 7.4): 1.3853749
• Log P: 1.3853998
• Molar Refractivity: 98.9246 cm^3
• Polarizability: 37.314896 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds