N-(3-(4-(2-ethylbutyl)phenoxy)propyl)-O-isopropylhydroxylamine

ID: ALA2272191

PubChem CID: 15676827

Max Phase: Preclinical

Molecular Formula: C18H31NO2

Molecular Weight: 293.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)Cc1ccc(OCCCNOC(C)C)cc1

Standard InChI:  InChI=1S/C18H31NO2/c1-5-16(6-2)14-17-8-10-18(11-9-17)20-13-7-12-19-21-15(3)4/h8-11,15-16,19H,5-7,12-14H2,1-4H3

Standard InChI Key:  YQIXJNDJDBFLQK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   24.3410  -13.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3398  -14.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0479  -14.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7575  -14.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7547  -13.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0461  -12.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6332  -12.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9256  -13.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2178  -12.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9258  -14.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2176  -12.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6336  -14.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4659  -14.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1730  -14.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8813  -14.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5884  -14.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -14.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0038  -14.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7121  -14.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4192  -14.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7134  -15.3515    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
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272191

   3-[4-(2-ethylbutyl)phenoxy]-N-propan-2-yloxypropan-1-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: 293.45

Molecular Weight (Monoisotopic): 293.2355

AlogP: 4.36

#Rotatable Bonds: 11

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.51

CX LogP: 4.92

CX LogD: 4.91

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -0.06

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