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

ID: ALA2286094

PubChem CID: 76320066

Max Phase: Preclinical

Molecular Formula: C10H11N3O3

Molecular Weight: 221.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(CNC2=NCCO2)c1

Standard InChI:  InChI=1S/C10H11N3O3/c14-13(15)9-3-1-2-8(6-9)7-12-10-11-4-5-16-10/h1-3,6H,4-5,7H2,(H,11,12)

Standard InChI Key:  NUBPFMOCANBQNO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   20.1489  -15.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8454  -14.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5662  -15.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5931  -16.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9488  -16.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2267  -17.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0435  -17.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2702  -16.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4304  -14.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7344  -15.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594  -16.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4863  -16.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1793  -16.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106  -14.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3156  -15.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9856  -14.1175    0.0000 O   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
 14 15  2  0
 14 16  1  0
 10 14  1  0
M  CHG  2  14   1  16  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2286094

   N-[(3-nitrophenyl)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: 221.22

Molecular Weight (Monoisotopic): 221.0800

AlogP: 1.07

#Rotatable Bonds: 3

Polar Surface Area: 76.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.90

CX LogP: 1.62

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -1.39

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