N-(2,3-dimethoxybenzyl)-4,5-dihydrooxazol-2-amine

ID: ALA2286100

PubChem CID: 76312844

Max Phase: Preclinical

Molecular Formula: C12H16N2O3

Molecular Weight: 236.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CNC2=NCCO2)c1OC

Standard InChI:  InChI=1S/C12H16N2O3/c1-15-10-5-3-4-9(11(10)16-2)8-14-12-13-6-7-17-12/h3-5H,6-8H2,1-2H3,(H,13,14)

Standard InChI Key:  CDNDLXIUOUHPBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.2965  -19.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930  -19.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138  -19.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406  -20.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0964  -20.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3743  -21.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1911  -21.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4178  -20.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5780  -19.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8820  -19.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9070  -20.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6338  -20.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3269  -20.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5541  -18.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2496  -18.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621  -19.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372  -18.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  1  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  9 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286100

   N-[(2,3-dimethoxyphenyl)methyl]-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: 236.27

Molecular Weight (Monoisotopic): 236.1161

AlogP: 1.18

#Rotatable Bonds: 4

Polar Surface Area: 52.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.85

CX LogP: 1.36

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -0.49

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