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

ID: ALA2285877

Cas Number: 23417-38-1

PubChem CID: 31897

Max Phase: Preclinical

Molecular Formula: C11H14N2O

Molecular Weight: 190.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccccc1/N=C1/NCCO1

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

Standard InChI Key:  VEQHFFSQPNYXTE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.1791   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -2.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.8402    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
  5 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2285877

   ANILINE, o-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: 7.43

CX LogP: 2.74

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -0.57

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