2-[(6-Chloropyridin-3-yl)methylmethylamino-2-cyanoimino]-N,Ndimethylacetamide

ID: ALA2272688

PubChem CID: 10912901

Max Phase: Preclinical

Molecular Formula: C12H14ClN5O

Molecular Weight: 279.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C12H14ClN5O/c1-17(2)12(19)11(16-8-14)18(3)7-9-4-5-10(13)15-6-9/h4-6H,7H2,1-3H3/b16-11+

Standard InChI Key:  HMSZPFJXPIEETJ-LFIBNONCSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0374  -15.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271  -14.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408  -14.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658  -14.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711  -15.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586  -15.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010  -13.5877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6940  -16.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110  -16.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027  -15.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161  -15.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428  -16.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304  -17.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770  -14.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075  -14.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597  -16.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683  -14.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604  -13.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372  -17.1363    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
  9 10  1  0
  9 13  1  0
 10 11  1  0
 11 12  1  0
 10 14  2  0
 11 15  2  0
 12 16  1  0
 14 17  1  0
 17 18  3  0
 12 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272688

   2-[(6-chloropyridin-3-yl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide

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: 279.73

Molecular Weight (Monoisotopic): 279.0887

AlogP: 1.13

#Rotatable Bonds: 2

Polar Surface Area: 72.59

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: -1.63

References

1. Samaritoni JG, Demeter DA, Gifford JM, Watson GB, Kempe MS, Bruce TJ..  (2003)  Dihydropiperazine neonicotinoid compounds. Synthesis and insecticidal activity.,  51  (10): [PMID:12720388] [10.1021/jf021185r]

Source

Source(1):

• Scientific Literature