1-[2-(2-Chloro-phenyl)-ethyl]-4-methyl-piperazine

ID: ALA161650

PubChem CID: 12730762

Max Phase: Preclinical

Molecular Formula: C13H19ClN2

Molecular Weight: 238.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCc2ccccc2Cl)CC1

Standard InChI:  InChI=1S/C13H19ClN2/c1-15-8-10-16(11-9-15)7-6-12-4-2-3-5-13(12)14/h2-5H,6-11H2,1H3

Standard InChI Key:  JVGWNFZECLCIOG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  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
   -2.5833    1.3583    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
   -1.9833    1.3500    0.0000 C   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
   -2.4583    2.2958    0.0000 Cl  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    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  9  1  0
  3  5  1  0
  4  3  2  0
  5  6  1  0
  6  1  1  0
  7  1  1  0
  8  1  1  0
  9  8  1  0
 10  7  1  0
 11  4  1  0
 12  2  1  0
 13  3  1  0
 14  4  1  0
 15 13  2  0
 16 15  1  0
  2 10  1  0
 16 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA161650

   1-[2-(2-Chlorophenyl)ethyl]-4-methylpiperazine

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: 238.76

Molecular Weight (Monoisotopic): 238.1237

AlogP: 2.13

#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: 7.90

CX LogP: 2.65

CX LogD: 2.04

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -1.67

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