N-(4-(4-(2-ethylbutyl)phenoxy)butyl)-O-methylhydroxylamine

ID: ALA2272190

PubChem CID: 15676828

Max Phase: Preclinical

Molecular Formula: C17H29NO2

Molecular Weight: 279.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(CC)Cc1ccc(OCCCCNOC)cc1

Standard InChI:  InChI=1S/C17H29NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)20-13-7-6-12-18-19-3/h8-11,15,18H,4-7,12-14H2,1-3H3

Standard InChI Key:  AOCHZQAMEPXLEK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   13.2263  -13.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252  -14.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9332  -14.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429  -14.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6401  -13.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9315  -12.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5185  -12.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109  -13.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031  -12.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8111  -14.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029  -12.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5189  -14.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513  -14.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0583  -14.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7667  -14.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737  -14.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1821  -14.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8892  -14.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5975  -14.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3046  -14.1246    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  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

Associated Targets(non-human)

Culex pipiens (191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 279.42Molecular Weight (Monoisotopic): 279.2198AlogP: 3.98#Rotatable Bonds: 11
Polar Surface Area: 30.49Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.44CX LogP: 4.66CX LogD: 4.66
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.49Np Likeness Score: 0.26

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