N'-(1-p-tolylethylidene)benzohydrazide

ID: ALA2238553

Cas Number: 22454-49-5

PubChem CID: 5409960

Max Phase: Preclinical

Molecular Formula: C16H16N2O

Molecular Weight: 252.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)c1ccccc1)c1ccc(C)cc1

Standard InChI:  InChI=1S/C16H16N2O/c1-12-8-10-14(11-9-12)13(2)17-18-16(19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19)/b17-13+

Standard InChI Key:  AWWXRFPQSOVNTR-GHRIWEEISA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   19.5947  -18.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5935  -19.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3016  -20.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112  -19.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0084  -18.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2998  -18.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8855  -20.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7146  -18.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4238  -18.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7115  -17.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4176  -17.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4146  -16.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1207  -16.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7053  -16.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8289  -16.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5346  -16.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5319  -15.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8177  -14.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1149  -15.2798    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
  2  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2238553

   N'-[(E)-1-(4-methylphenyl)ethylidene]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: 252.32

Molecular Weight (Monoisotopic): 252.1263

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.62

CX Basic pKa: 1.81

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.49

References

1. Misra S, Pandeya KB, Tiwari AK, Ali AZ, Saradamani T, Agawane SB, Madhusudana K.  (2011)  Antihyperglycemic, -glucosidase inhibitory and DPPH free radical scavenging activity of 5-bromosalicylaldehyde and schiff bases,  20  (9): [10.1007/s00044-010-9377-3]

Source

Source(1):

• Scientific Literature