EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID301004034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID301004034


InChI Key	DYAREKOTPJQVFN-UHFFFAOYSA-N
Smiles	N#CCCC(C#N)(C=1C=CC=CC1)C2CCN(CC=3C=CC=CC3)CC2
InChI	InChI=1/C23H25N3/c24-15-7-14-23(19-25,21-10-5-2-6-11-21)22-12-16-26(17-13-22)18-20-8-3-1-4-9-20/h1-6,8-11,22H,7,12-14,16-18H2

InChI Key

DYAREKOTPJQVFN-UHFFFAOYSA-N

Smiles

N#CCCC(C#N)(C=1C=CC=CC1)C2CCN(CC=3C=CC=CC3)CC2

InChI

InChI=1/C23H25N3/c24-15-7-14-23(19-25,21-10-5-2-6-11-21)22-12-16-26(17-13-22)18-20-8-3-1-4-9-20/h1-6,8-11,22H,7,12-14,16-18H2

Property Name	Value
Molecular Formula	C23H25N3
Molecular Weight	343.2
AlogP	4.66
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	50.82
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H25N3

Molecular Weight

343.2

AlogP

4.66

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

50.82

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	83898-32-2
NORMAN SUSDAT
PubChem	3019454

Resources

Reference

CAS NUMBER

83898-32-2

NORMAN SUSDAT

PubChem

3019454

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

2-[1-BENZYL-4-PIPERIDYL]-2-PHENYLGLUTARONITRILE

Structure

Physicochemical Descriptors

Cross References