N'-(2-chlorobenzylidene)dodecanehydrazide

ID: ALA1172699

PubChem CID: 9679250

Max Phase: Preclinical

Molecular Formula: C19H29ClN2O

Molecular Weight: 336.91

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N'-(2-Chlorobenzylidene)Dodecanehydrazide | CHEMBL1172699|AKOS003852206|N'-(2-Chlorobenzylidene)Dodecanehydrazide

Canonical SMILES:  CCCCCCCCCCCC(=O)N/N=C/c1ccccc1Cl

Standard InChI:  InChI=1S/C19H29ClN2O/c1-2-3-4-5-6-7-8-9-10-15-19(23)22-21-16-17-13-11-12-14-18(17)20/h11-14,16H,2-10,15H2,1H3,(H,22,23)/b21-16+

Standard InChI Key:  SGFDNEMHEHVNFH-LTGZKZEYSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6525  -20.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513  -21.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669  -22.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842  -21.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813  -20.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651  -20.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627  -19.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462  -19.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437  -18.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273  -18.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247  -17.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133  -18.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974  -18.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841  -18.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709  -18.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424  -18.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557  -18.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689  -18.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822  -18.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955  -18.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087  -18.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226  -18.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372  -20.5472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
  1 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1172699

   N'-(2-Chlorobenzylidene)Dodecanehydrazide

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: 336.91

Molecular Weight (Monoisotopic): 336.1968

AlogP: 5.71

#Rotatable Bonds: 12

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.85

CX Basic pKa: 1.40

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.30

Np Likeness Score: -1.24

References

1. Kumar D, Judge V, Narang R, Sangwan S, De Clercq E, Balzarini J, Narasimhan B..  (2010)  Benzylidene/2-chlorobenzylidene hydrazides: synthesis, antimicrobial activity, QSAR studies and antiviral evaluation.,  45  (7): [PMID:20347509] [10.1016/j.ejmech.2010.03.002]

Source

Source(1):

• Scientific Literature