propionaldehyde O-2-(4-(2-ethylbutyl)phenoxy)ethyl oxime

ID: ALA2272187

PubChem CID: 15676798

Max Phase: Preclinical

Molecular Formula: C17H27NO2

Molecular Weight: 277.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C=N/OCCOc1ccc(CC(CC)CC)cc1

Standard InChI:  InChI=1S/C17H27NO2/c1-4-11-18-20-13-12-19-17-9-7-16(8-10-17)14-15(5-2)6-3/h7-11,15H,4-6,12-14H2,1-3H3/b18-11+

Standard InChI Key:  XGJSRGFOFWKZER-WOJGMQOQSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   24.2172   -8.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2160   -8.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9241   -9.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6337   -8.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6309   -8.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9223   -7.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5094   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8017   -8.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0939   -7.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8019   -8.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0937   -6.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5097   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3421   -9.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0491   -8.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7575   -9.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4646   -8.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1729   -9.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8800   -8.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5883   -9.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2954   -8.8335    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
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272187

   (E)-N-[2-[4-(2-ethylbutyl)phenoxy]ethoxy]propan-1-imine

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: 277.41

Molecular Weight (Monoisotopic): 277.2042

AlogP: 4.46

#Rotatable Bonds: 10

Polar Surface Area: 30.82

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.66

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.36

Np Likeness Score: -0.25

References

1. Sree Latha R, Vijayaraj R, Padmanabhan J, Azhagiya Singam ER, Chitra K, Subramanian V.  (2013)  3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae,  22  (12): [10.1007/s00044-013-0585-5]

Source

Source(1):

• Scientific Literature