N-(1-(furan-3-ylmethyl)imidazolidin-2-ylidene)nitramide

ID: ALA2229767

PubChem CID: 136002580

Max Phase: Preclinical

Molecular Formula: C8H10N4O3

Molecular Weight: 210.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C1\NCCN1Cc1ccoc1

Standard InChI:  InChI=1S/C8H10N4O3/c13-12(14)10-8-9-2-3-11(8)5-7-1-4-15-6-7/h1,4,6H,2-3,5H2,(H,9,10)

Standard InChI Key:  NQAOZOWYVDIWMS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   36.4810   -5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2217   -6.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8863   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5566   -6.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3059   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8816   -7.9147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5937   -8.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3131   -7.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5916   -9.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4914   -6.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7939   -6.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7378   -5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9384   -5.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4977   -6.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0251   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229767

   ---

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: 210.19

Molecular Weight (Monoisotopic): 210.0753

AlogP: 0.23

#Rotatable Bonds: 3

Polar Surface Area: 83.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.07

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -0.38

References

1. Wakita T..  (2011)  Molecular design of dinotefuran with unique insecticidal properties.,  59  (7): [PMID:20919736] [10.1021/jf1030778]

Source

Source(1):

• Scientific Literature