1-Methyl-4-phenethyl-piperazine

ID: ALA435234

PubChem CID: 12730761

Max Phase: Preclinical

Molecular Formula: C13H20N2

Molecular Weight: 204.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C13H20N2/c1-14-9-11-15(12-10-14)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3

Standard InChI Key:  DBGWPOIRMDKCHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.0833    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  5  1  0
  7  4  1  0
  8  3  1  0
  9  8  1  0
 10  2  1  0
 11  9  2  0
 12  9  1  0
 13 11  1  0
 14 12  2  0
 15 14  1  0
  2  7  1  0
 15 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA435234

   1-Methyl-4-(2-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: 204.32

Molecular Weight (Monoisotopic): 204.1626

AlogP: 1.48

#Rotatable Bonds: 3

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: 2.05

CX LogD: 1.08

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -1.09

References

1. Glennon RA, Salley JJ, Steinsland OS, Nelson S..  (1981)  Synthesis and evaluation of novel alkylpiperazines as potential dopamine antagonists.,  24  (6): [PMID:7252977] [10.1021/jm00138a007]

Source

Source(1):

• Scientific Literature