(1R,3S)-2,2-dichloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide

• ChemBase ID: 2655
• Molecular Formular: C15H18Cl3NO
• Molecular Mass: 334.66852
• Monoisotopic Mass: 333.04539724
• SMILES: CC[C@@]1([C@H](C)C1(Cl)Cl)C(=O)N[C@@H](C)c1ccc(Cl)cc1
• Canonical SMILES: CC[C@]1(C(=O)N[C@H](c2ccc(cc2)Cl)C)[C@@H](C1(Cl)Cl)C
• InChI: InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m0/s1
• InChIKey: RXDMAYSSBPYBFW-PKFCDNJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-2,2-dichloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
• IUPAC Traditional name: @carpropamide
• Synonyms: Carpropamide

Database IDs

• PubChem SID: 46506384; 160966104
• PubChem CID: 46936535

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.808353
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9365025
• LogD (pH = 7.4): 4.9364877
• Log P: 4.936503
• Molar Refractivity: 84.2848 cm^3
• Polarizability: 32.94785 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.7
• LOG S: -5.74
• Solubility (Water): 6.05e-04 g/l

DETAILS

DrugBank - DB02946

Drug information: experimental