(Z)-2,6-diethyl-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286080

Cas Number: 21548-53-8

PubChem CID: 30685

Max Phase: Preclinical

Molecular Formula: C13H18N2O

Molecular Weight: 218.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1/N=C1/NCCO1

Standard InChI:  InChI=1S/C13H18N2O/c1-3-10-6-5-7-11(4-2)12(10)15-13-14-8-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15)

Standard InChI Key:  XCCYBZIZVOJGCL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   21.8140   -6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1848   -7.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0013   -7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4480   -6.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0722   -5.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2569   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2641   -6.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6360   -7.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2665   -7.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8450   -8.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5728   -8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4438   -7.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5149   -5.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3311   -5.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3719   -7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9265   -8.5785    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
  3 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286080

   Aniline, 2,6-diethyl-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: 218.30

Molecular Weight (Monoisotopic): 218.1419

AlogP: 2.42

#Rotatable Bonds: 3

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: 7.36

CX LogP: 3.70

CX LogD: 3.42

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -0.29

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