3,3-bis(prop-2-en-1-yl)-1-propylurea

• ChemBase ID: 112637
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: CCCNC(=O)N(CC=C)CC=C
• Canonical SMILES: CCCNC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C10H18N2O/c1-4-7-11-10(13)12(8-5-2)9-6-3/h5-6H,2-4,7-9H2,1H3,(H,11,13)
• InChIKey: YHVWZTKVCLVYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(prop-2-en-1-yl)-1-propylurea
• IUPAC Traditional name: 3,3-bis(prop-2-en-1-yl)-1-propylurea
• Synonyms: N,N-DIALLYL-N'-PROPYL UREA

Database IDs

• PubChem SID: 162106737
• PubChem CID: 44135809

CALCULATED PROPERTIES

• Acid pKa: 15.943711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6490241
• LogD (pH = 7.4): 1.6490244
• Log P: 1.6490244
• Molar Refractivity: 55.4307 cm^3
• Polarizability: 21.00939 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225084

MP Biomedicals Rare Chemical collection