2-Methoxy-benzoic acid N'-tert-butyl-N'-(2-methoxy-benzoyl)-hydrazide

ID: ALA2228432

PubChem CID: 1508758

Max Phase: Preclinical

Molecular Formula: C20H24N2O4

Molecular Weight: 356.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)NN(C(=O)c1ccccc1OC)C(C)(C)C

Standard InChI:  InChI=1S/C20H24N2O4/c1-20(2,3)22(19(24)15-11-7-9-13-17(15)26-5)21-18(23)14-10-6-8-12-16(14)25-4/h6-13H,1-5H3,(H,21,23)

Standard InChI Key:  VGRBKUJHVSAPBP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   34.1427   -7.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5496   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1423   -5.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   -5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9205   -6.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3668   -6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7753   -7.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7756   -5.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3665   -7.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7749   -8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5493   -7.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9535   -8.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5924   -7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0009   -7.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8181   -7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5921   -8.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2243   -8.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0407   -8.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4503   -7.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0375   -7.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2224   -7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5497   -5.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3669   -5.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8115   -6.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2179   -5.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  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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  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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  4 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228432

   N'-tert-butyl-2-methoxy-N'-(2-methoxybenzoyl)benzohydrazide

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: 356.42

Molecular Weight (Monoisotopic): 356.1736

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -0.60

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