2-(diethylamino)ethyl 4-[2-(octyloxy)benzamido]benzoate

• ChemBase ID: 167307
• Molecular Formular: C28H40N2O4
• Molecular Mass: 468.6282
• Monoisotopic Mass: 468.29880777
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC
• InChI: InChI=1S/C28H40N2O4/c1-4-7-8-9-10-13-21-33-26-15-12-11-14-25(26)27(31)29-24-18-16-23(17-19-24)28(32)34-22-20-30(5-2)6-3/h11-12,14-19H,4-10,13,20-22H2,1-3H3,(H,29,31)
• InChIKey: QOTIDDHANGFPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 4-[2-(octyloxy)benzamido]benzoate
• IUPAC Traditional name: 2-(diethylamino)ethyl 4-[2-(octyloxy)benzamido]benzoate
• Synonyms: 4-[[2-(Octyloxy)benzoyl]amino]benzoic Acid 2-(Diethylamino)ethyl Ester; p-[[2-(Octyloxy)benzoyl]amino]benzoic Acid 2-(Diethylamino)ethyl Ester; N-Diethylaminoethyl-p-[2-(-n-octyloxy)-benzoyl]aminobenzoate; 2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate

Database IDs

• CAS Number: 26090-29-9
• MDL Number: MFCD03425546
• PubChem SID: 162261440
• PubChem CID: 40012

CALCULATED PROPERTIES

• Acid pKa: 10.762964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5653045
• LogD (pH = 7.4): 5.1769743
• Log P: 6.6410584
• Molar Refractivity: 139.8739 cm^3
• Polarizability: 53.503414 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 41-42°C

Product Information

• Purity: 95+%