1-(3-methoxypropyl)-2-(nitromethylene)imidazolidine

ID: ALA2229771

PubChem CID: 52951920

Max Phase: Preclinical

Molecular Formula: C8H15N3O3

Molecular Weight: 201.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCCN1CCN/C1=C\[N+](=O)[O-]

Standard InChI:  InChI=1S/C8H15N3O3/c1-14-6-2-4-10-5-3-9-8(10)7-11(12)13/h7,9H,2-6H2,1H3/b8-7+

Standard InChI Key:  GJARZTFLRVAIEM-BQYQJAHWSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   38.0049   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7481   -1.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4064   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0703   -1.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8221   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4017   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1071   -3.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8198   -3.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1051   -4.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0247   -2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3338   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6104   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9195   -1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1961   -2.1257    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
M  CHG  2   7   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2229771

   (2E)-1-(3-methoxypropyl)-2-(nitromethylidene)imidazolidine

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: 201.23

Molecular Weight (Monoisotopic): 201.1113

AlogP: 0.00

#Rotatable Bonds: 5

Polar Surface Area: 67.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.78

CX LogP: 0.04

CX LogD: 0.04

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: -0.85

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