N'-benzoyl-N-tert-butyl-3-chlorobenzohydrazide

ID: ALA2228436

Cas Number: 112225-83-9

PubChem CID: 14626541

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)c1cccc(Cl)c1

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

Standard InChI Key:  SDQKSMPEFMVJPY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   17.0495   -7.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8649   -7.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719   -6.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8645   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459   -5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6427   -6.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0890   -6.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4975   -7.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4978   -5.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0887   -7.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971   -8.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2715   -7.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   -8.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3147   -7.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7231   -7.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5403   -7.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3143   -8.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9465   -8.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7629   -8.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1725   -7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7597   -7.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9446   -7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6347   -5.1319    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
  5 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228436

   N'-Benzoyl-3-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: -1.02

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