3,5-Dimethyl-benzoic acid N'-tert-butyl-N'-(3,5-dimethyl-benzoyl)-hydrazide

ID: ALA2228439

PubChem CID: 70428390

Max Phase: Preclinical

Molecular Formula: C22H28N2O2

Molecular Weight: 352.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1

Standard InChI:  InChI=1S/C22H28N2O2/c1-14-8-15(2)11-18(10-14)20(25)23-24(22(5,6)7)21(26)19-12-16(3)9-17(4)13-19/h8-13H,1-7H3,(H,23,25)

Standard InChI Key:  CBYCDXZUTFNZAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   25.4590   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8660   -1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4586   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6400   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2368   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6831   -1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0916   -2.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0919   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6828   -2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0912   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8656   -2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2698   -3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9088   -2.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3172   -2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1344   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9084   -3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5406   -3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3570   -3.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7666   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3538   -2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5387   -2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2288   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2352   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7600   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7651   -4.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  6  1  1  0
  3  7  1  0
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  7  9  2  0
  8 10  1  0
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 10 13  1  0
  8 14  1  0
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 15 16  1  0
 15 17  2  0
 16 18  2  0
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 20 21  1  0
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 22 16  1  0
  5 23  1  0
  1 24  1  0
 21 25  1  0
 19 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228439

   N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3,5-dimethylbenzohydrazide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.48

Molecular Weight (Monoisotopic): 352.2151

AlogP: 4.51

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.07

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -0.61

References

1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q..  (2010)  Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines.,  58  (3): [PMID:20041716] [10.1021/jf903642s]

Source

Source(1):

• Scientific Literature