4-Ethoxyphenyl t-butyl nitrone

ID: ALA4561265

PubChem CID: 22959298

Max Phase: Preclinical

Molecular Formula: C13H19NO2

Molecular Weight: 221.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1

Standard InChI:  InChI=1S/C13H19NO2/c1-5-16-12-8-6-11(7-9-12)10-14(15)13(2,3)4/h6-10H,5H2,1-4H3/b14-10-

Standard InChI Key:  ALRQTNVDCIVTDU-UVTDQMKNSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   13.8383   -8.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463   -8.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2505   -8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2505   -9.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8383   -9.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9627   -9.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6708   -9.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3789   -9.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0869   -9.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3789  -10.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0869  -10.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6708   -8.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1261   -8.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181   -8.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100   -8.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4561265

   N-tert-butyl-1-(4-ethoxyphenyl)methanimine oxide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 221.30

Molecular Weight (Monoisotopic): 221.1416

AlogP: 2.81

#Rotatable Bonds: 3

Polar Surface Area: 35.30

Molecular Species: ACID

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.34

CX Basic pKa: ┄

CX LogP: -0.24

CX LogD: 1.78

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.34

Np Likeness Score: -0.58

References

1.  (2013)  Compositions and methods of inhibiting retinal degeneration, 

Source

Source(1):

• Patent Bioactivity Data