N'-benzoyl-N-tert-butyl-4-chlorobenzohydrazide

ID: ALA2228440

Cas Number: 112226-54-7

PubChem CID: 14626540

Max Phase: Preclinical

Molecular Formula: C18H19ClN2O2

Molecular Weight: 330.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-9-11-15(19)12-10-14)20-16(22)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,22)

Standard InChI Key:  TVMCRIUXMHIDNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   33.7731   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5885   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9954   -1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5880   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7695   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3662   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8126   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2210   -2.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2213   -1.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8122   -3.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2207   -4.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9950   -3.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3992   -4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0382   -2.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4466   -3.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2638   -3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0378   -4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6700   -4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4864   -4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8960   -3.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4832   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6681   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5491   -1.9644    0.0000 Cl  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
M  END

Alternative Forms

1. Parent:

   

   ALA2228440

   N'-Benzoyl-4-chloro-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: 330.81

Molecular Weight (Monoisotopic): 330.1135

AlogP: 3.93

#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: 9.92

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -0.89

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