[amino(4-pentylphenyl)methylidene]amino 2-chloroacetate

• ChemBase ID: 78652
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N(=C(\c1ccc(cc1)CCCCC)/N)/OC(=O)CCl
• Canonical SMILES: CCCCCc1ccc(cc1)/C(=N/OC(=O)CCl)/N
• InChI: InChI=1S/C14H19ClN2O2/c1-2-3-4-5-11-6-8-12(9-7-11)14(16)17-19-13(18)10-15/h6-9H,2-5,10H2,1H3,(H2,16,17)
• InChIKey: NKDFLMKLQAPLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(4-pentylphenyl)methylidene]amino 2-chloroacetate
• IUPAC Traditional name: [amino(4-pentylphenyl)methylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-4-pentylbenzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00218056
• PubChem SID: 162043415
• PubChem CID: 9582089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8421621
• LogD (pH = 7.4): 3.8622038
• Log P: 3.8624654
• Molar Refractivity: 76.4301 cm^3
• Polarizability: 29.43144 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true