EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J3S205V4I2
EPA CompTox	DTXSID20228183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J3S205V4I2

EPA CompTox

DTXSID20228183


InChI Key	AMEWZCMTSIONOX-UHFFFAOYSA-N
Smiles	c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1
InChI	InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2

InChI Key

AMEWZCMTSIONOX-UHFFFAOYSA-N

Smiles

c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1

InChI

InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2

Property Name	Value
Molecular Formula	C22H24N2
Molecular Weight	316.19
AlogP	4.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	24.92
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H24N2

Molecular Weight

316.19

AlogP

4.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

24.92

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	77472-98-1
NORMAN SUSDAT
FDA SRS	J3S205V4I2

Resources

Reference

CAS NUMBER

77472-98-1

NORMAN SUSDAT

FDA SRS

J3S205V4I2

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PIPEQUALINE

Structure

Physicochemical Descriptors

Cross References