(E)-2-((methoxyimino)(1-methyl-1H-imidazol-2-yl)methyl)benzaldehyde O-1-phenylethyl oxime

ID: ALA2286168

PubChem CID: 76309140

Max Phase: Preclinical

Molecular Formula: C21H22N4O2

Molecular Weight: 362.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(\c1ccccc1/C=N/OC(C)c1ccccc1)c1nccn1C

Standard InChI:  InChI=1S/C21H22N4O2/c1-16(17-9-5-4-6-10-17)27-23-15-18-11-7-8-12-19(18)20(24-26-3)21-22-13-14-25(21)2/h4-16H,1-3H3/b23-15+,24-20+

Standard InChI Key:  IINQEMKRGANVSL-OJMJSWISSA-N

Molfile:  

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   16.9328   -6.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6492   -6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6464   -5.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9310   -5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3593   -5.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3562   -4.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402   -4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6371   -3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0518   -6.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3141   -6.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8143   -5.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2128   -4.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2104   -3.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4947   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4922   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7815   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0692   -2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3584   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0791   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890   -4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2286168

   (E)-N-methoxy-1-(1-methylimidazol-2-yl)-1-[2-[(E)-1-phenylethoxyiminomethyl]phenyl]methanimine

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: 362.43

Molecular Weight (Monoisotopic): 362.1743

AlogP: 3.93

#Rotatable Bonds: 7

Polar Surface Area: 61.00

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.62

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.02

References

1. KAI H, NAKAI T, TOMIDA M, KUMANO K, ICHIBA T.  (2001)  Synthesis and Fungicidal Activities of 2-(-Methoxyiminobenzyl)-1-methylimidazole Derivatives,  26  (2): [10.1584/jpestics.26.169]

Source

Source(1):

• Scientific Literature