1-(1-phenyl-2-o-tolylethyl)piperazine

ID: ALA210028

PubChem CID: 44414708

Max Phase: Preclinical

Molecular Formula: C19H24N2

Molecular Weight: 280.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CC(c1ccccc1)N1CCNCC1

Standard InChI:  InChI=1S/C19H24N2/c1-16-7-5-6-10-18(16)15-19(17-8-3-2-4-9-17)21-13-11-20-12-14-21/h2-10,19-20H,11-15H2,1H3

Standard InChI Key:  XPYLNZBNFQMTKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.1333  -20.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333  -20.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454  -21.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5574  -20.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5574  -20.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454  -19.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309  -22.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598  -22.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4177  -22.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037  -22.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7033  -23.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4228  -23.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1338  -23.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2743  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887  -22.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7026  -22.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7031  -21.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836  -20.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2726  -21.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874  -23.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  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
M  END

Alternative Forms

1. Parent:

   

   ALA210028

   1-(1-Phenyl-2-o-tolylethyl)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: 280.42

Molecular Weight (Monoisotopic): 280.1939

AlogP: 3.18

#Rotatable Bonds: 4

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: 9.42

CX LogP: 3.97

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -0.91

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