1-benzyl 5-(Z)-N,N'-dicyclohexylcarbamimidoyl pentanedioate

• ChemBase ID: 161505
• Molecular Formular: C25H36N2O4
• Molecular Mass: 428.56434
• Monoisotopic Mass: 428.26750764
• SMILES: c1cccc(c1)COC(=O)CCCC(=O)O/C(=N\C1CCCCC1)/NC1CCCCC1
• Canonical SMILES: O=C(OCc1ccccc1)CCCC(=O)O/C(=N\C1CCCCC1)/NC1CCCCC1
• InChI: InChI=1S/C25H36N2O4/c28-23(30-19-20-11-4-1-5-12-20)17-10-18-24(29)31-25(26-21-13-6-2-7-14-21)27-22-15-8-3-9-16-22/h1,4-5,11-12,21-22H,2-3,6-10,13-19H2,(H,26,27)
• InChIKey: VFDBQYUIDOZQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 5-(Z)-N,N'-dicyclohexylcarbamimidoyl pentanedioate
• IUPAC Traditional name: 1-benzyl 5-(Z)-N,N'-dicyclohexylcarbamimidoyl pentanedioate
• Synonyms: 1-Benzyl-5-(dicyclohexylcarbodiimido)glutarate

Database IDs

• CAS Number: 887352-83-2
• PubChem SID: 162255640
• PubChem CID: 4126770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.992047
• LogD (pH = 7.4): 5.6433835
• Log P: 5.6633883
• Molar Refractivity: 119.5136 cm^3
• Polarizability: 47.25087 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; Ethyl Acetate,
• Apperance: White Solid
• Melting Point: 109-111°C

Safety Information

• Storage Condition: -20°C Freezer