N-(1-(2-(tetrahydrofuran-2-yl)ethyl)imidazolidin-2-ylidene)nitramide

ID: ALA2229769

PubChem CID: 136002577

Max Phase: Preclinical

Molecular Formula: C9H16N4O3

Molecular Weight: 228.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C1\NCCN1CCC1CCCO1

Standard InChI:  InChI=1S/C9H16N4O3/c14-13(15)11-9-10-4-6-12(9)5-3-8-2-1-7-16-8/h8H,1-7H2,(H,10,11)

Standard InChI Key:  XIUUQPIEQIKPCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   22.3341   -5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0750   -6.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7394   -6.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4097   -6.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1591   -5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7348   -7.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4468   -7.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1663   -7.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4448   -8.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3447   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6472   -6.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9169   -6.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1765   -6.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6006   -6.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9844   -7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7975   -7.3179    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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229769

   ---

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: 228.25

Molecular Weight (Monoisotopic): 228.1222

AlogP: 0.01

#Rotatable Bonds: 4

Polar Surface Area: 80.00

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: -0.32

CX LogD: -0.32

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.54

Np Likeness Score: -0.62

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