(Z)-4-ethyl-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286072

Cas Number: 101831-54-3

PubChem CID: 58911

Max Phase: Preclinical

Molecular Formula: C11H14N2O

Molecular Weight: 190.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(/N=C2/NCCO2)cc1

Standard InChI:  InChI=1S/C11H14N2O/c1-2-9-3-5-10(6-4-9)13-11-12-7-8-14-11/h3-6H,2,7-8H2,1H3,(H,12,13)

Standard InChI Key:  LKGCFZRHTPSNTD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   17.5093   -1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801   -2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6966   -2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1433   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7675   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9522   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9594   -1.6086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9618   -3.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5403   -3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2681   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1391   -2.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6932   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3223   -0.7087    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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286072

   ANILINE, p-ETHYL-N-(2-OXAZOLIN-2-YL)-

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: 190.25

Molecular Weight (Monoisotopic): 190.1106

AlogP: 1.86

#Rotatable Bonds: 2

Polar Surface Area: 33.62

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.02

CX LogP: 2.74

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -0.72

References

1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M.  (1996)  Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines,  21  (4): [10.1584/jpestics.21.419]

Source

Source(1):

• Scientific Literature