1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine hydrochloride

ID: ALA3979261

Chembl Id: CHEMBL3979261

PubChem CID: 54598062

Max Phase: Preclinical

Molecular Formula: C22H31ClN2O2

Molecular Weight: 354.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCOc2c(C)cccc2C)CC1.Cl

Standard InChI:  InChI=1S/C22H30N2O2.ClH/c1-18-8-6-9-19(2)22(18)26-17-7-12-23-13-15-24(16-14-23)20-10-4-5-11-21(20)25-3;/h4-6,8-11H,7,12-17H2,1-3H3;1H

Standard InChI Key:  AIVAMIDHQVBRBJ-UHFFFAOYSA-N

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: 354.49

Molecular Weight (Monoisotopic): 354.2307

AlogP: 3.90

#Rotatable Bonds: 7

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.67

CX LogP: 4.50

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.24

References

1. Waszkielewicz AM, Kubacka M, Pańczyk K, Mogilski S, Siwek A, Głuch-Lutwin M, Gryboś A, Filipek B..  (2016)  Synthesis and activity of newly designed aroxyalkyl or aroxyethoxyethyl derivatives of piperazine on the cardiovascular and the central nervous systems.,  26  (21): [PMID:27692547] [10.1016/j.bmcl.2016.09.037]

2. Pańczyk K, Pytka K, Jakubczyk M, Rapacz A, Sałat K, Furgała A, Siwek A, Głuch-Lutwin M, Gryboś A, Słoczyńska K, Pękala E, Żmudzki P, Bucki A, Kołaczkowski M, Żelaszczyk D, Marona H, Waszkielewicz AM..  (2018)  Synthesis and activity of di- or trisubstituted N-(phenoxyalkyl)- or N-{2-[2-(phenoxy)ethoxy]ethyl}piperazine derivatives on the central nervous system.,  28  (11): [PMID:29730027] [10.1016/j.bmcl.2018.04.059]

Source

Source(1):

• Scientific Literature