(Z)-3,4,5-trimethoxy-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286084

PubChem CID: 76312841

Max Phase: Preclinical

Molecular Formula: C12H16N2O4

Molecular Weight: 252.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/N=C2/NCCO2)cc(OC)c1OC

Standard InChI:  InChI=1S/C12H16N2O4/c1-15-9-6-8(14-12-13-4-5-18-12)7-10(16-2)11(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)

Standard InChI Key:  DKCPSRXAUMUGKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.2337  -11.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045  -12.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210  -12.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677  -11.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919  -10.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766  -10.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838  -11.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557  -12.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862  -12.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2648  -13.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925  -13.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635  -12.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -9.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -9.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176  -11.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467  -10.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587  -12.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427  -12.7446    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
  6 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286084

   N-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine

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: 252.27

Molecular Weight (Monoisotopic): 252.1110

AlogP: 1.32

#Rotatable Bonds: 4

Polar Surface Area: 61.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.80

CX LogP: 1.31

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -0.06

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