1-(2-(2-ethylphenyl)-1-phenylethyl)piperazine

ID: ALA210126

PubChem CID: 44414709

Max Phase: Preclinical

Molecular Formula: C20H26N2

Molecular Weight: 294.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccccc1CC(c1ccccc1)N1CCNCC1

Standard InChI:  InChI=1S/C20H26N2/c1-2-17-8-6-7-11-19(17)16-20(18-9-4-3-5-10-18)22-14-12-21-13-15-22/h3-11,20-21H,2,12-16H2,1H3

Standard InChI Key:  USQDYFAONFKQLW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.1000    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    1.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
  5  6  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  3  7  1  0
  9 15  1  0
  1  2  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
 16 21  1  0
  3  4  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA210126

   1-(2-(2-Ethylphenyl)-1-phenylethyl)piperazine

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: 294.44

Molecular Weight (Monoisotopic): 294.2096

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 4.41

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.56

References

1. Jonathan Fray M, Bish G, Brown AD, Fish PV, Stobie A, Wakenhut F, Whitlock GA..  (2006)  N-(1,2-diphenylethyl)piperazines: a new class of dual serotonin/noradrenaline reuptake inhibitor.,  16  (16): [PMID:16750359] [10.1016/j.bmcl.2006.05.051]

Source

Source(1):

• Scientific Literature