EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80233172

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80233172


InChI Key	XXZATAXHOSMHKY-UHFFFAOYSA-N
Smiles	N#CC1(CC[NH+](Cc2ccccc2)CC1)[NH+]1CCCCC1
InChI	InChI=1S/C18H25N3/c19-16-18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-15H2

InChI Key

XXZATAXHOSMHKY-UHFFFAOYSA-N

Smiles

N#CC1(CC[NH+](Cc2ccccc2)CC1)[NH+]1CCCCC1

InChI

InChI=1S/C18H25N3/c19-16-18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-15H2

Property Name	Value
Molecular Formula	C18H25N3
Molecular Weight	283.2
AlogP	3.03
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	30.27
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H25N3

Molecular Weight

283.2

AlogP

3.03

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

30.27

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84254-97-7
NORMAN SUSDAT
PubChem	2733434
ChemSpider	2015231.0

Resources

Reference

CAS NUMBER

84254-97-7

NORMAN SUSDAT

PubChem

2733434

ChemSpider

2015231.0

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

1'-(PHENYLMETHYL)-(1,4'-BIPIPERIDINE)-4'-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References