N'-benzoyl-N-tert-butyl-4-methoxybenzohydrazide

ID: ALA2228441

Cas Number: 112226-92-3

PubChem CID: 14626571

Max Phase: Preclinical

Molecular Formula: C19H22N2O3

Molecular Weight: 326.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C19H22N2O3/c1-19(2,3)21(20-17(22)14-8-6-5-7-9-14)18(23)15-10-12-16(24-4)13-11-15/h5-13H,1-4H3,(H,20,22)

Standard InChI Key:  IRUOHBLPXDLVJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.7004   -7.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -7.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -6.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -5.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -5.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -6.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -7.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -5.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -7.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -8.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -7.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -7.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -8.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973   -8.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -8.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -7.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4105   -7.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954   -7.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -6.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -5.6905    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
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
  6 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228441

   N'-Benzoyl-4-methoxy-N-(2-methyl-2-propanyl)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: 326.40

Molecular Weight (Monoisotopic): 326.1630

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.92

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -0.63

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