(Z)-4-chloro-2-methyl-N-(oxazolidin-2-ylidene)aniline

ID: ALA2286076

Cas Number: 65536-45-0

PubChem CID: 54571887

Max Phase: Preclinical

Molecular Formula: C10H11ClN2O

Molecular Weight: 210.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1/N=C1/NCCO1

Standard InChI:  InChI=1S/C10H11ClN2O/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)

Standard InChI Key:  ZXWNMFHIJSJMKG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.3194   -6.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -7.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -7.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -6.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -6.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -6.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -7.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -8.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -7.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -6.7320    0.0000 Cl  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
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286076

   N-(4-chloro-2-methylphenyl)-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: 210.66

Molecular Weight (Monoisotopic): 210.0560

AlogP: 2.26

#Rotatable Bonds: 1

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: 7.18

CX LogP: 2.90

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -1.22

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