N'-(4-ethylbenzoyl)-3,5-dimethyl-N-[2-(2H3)methyl(2H6)propan-2-yl]benzohydrazide

• ChemBase ID: 178109
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(ccc(cc1)CC)C(=O)NN(C(=O)c1cc(cc(c1)C)C)C(C)(C)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
• InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-ethylbenzoyl)-3,5-dimethyl-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]benzohydrazide
• IUPAC Traditional name: N'-(4-ethylbenzoyl)-3,5-dimethyl-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]benzohydrazide
• Synonyms: Confirm-d9; Mimic-d9; Mimic 240LV-d9; Mimic 700WP-d9; RH 5992-d9; Romdan-d9; Tebufenozide-d9; 3,5-Dimethyl-1-(1,1-dimethylethyl-d9)-2-(4-ethylbenzoyl)hydrazide Benzoic Acid; 1-tert-(Butyl-d9)-1-(3,5-dimethylbenzoyl)-2-(4-ethylbenzoyl)hydrazine; 3,5-Dimethylbenzoic Acid N-tert-(Butyl-d9)-N-(4-ethylbenzoyl)hydrazide

Database IDs

• PubChem SID: 164234019
• PubChem CID: 71752339

CALCULATED PROPERTIES

• Acid pKa: 14.127173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.35108
• LogD (pH = 7.4): 5.3510795
• Log P: 5.35108
• Molar Refractivity: 107.0997 cm^3
• Polarizability: 40.08628 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T013202

Labelled Tebufenozide (T013200). Synthetic nonsteroidal ecdysone agonist causing premature molting; novel insect growth regulator specific to lepidopteran species. Insecticide.

REFERENCES

• Jordan, T., et al.: Anal. Bioanal. Chem., 394, 2257 (2009)
• Rose, G., et al.: Food Chem., 117, 634 (2009)
• Wang, Ji., et al.: J. Agric. Food Chem., 57, 2162 (2009)
• Vianna, U., et al.: Ecotoxicol., 18, 180 (2009)