EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GY6L4GG5Z9
EPA CompTox	DTXSID90232757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GY6L4GG5Z9

EPA CompTox

DTXSID90232757


InChI Key	IXSJBJNKASGMLL-UHFFFAOYSA-N
Smiles	Cc1cccc(c1)C1(CCNCC1)C(=O)N1CCCC1
InChI	InChI=1S/C17H24N2O/c1-14-5-4-6-15(13-14)17(7-9-18-10-8-17)16(20)19-11-2-3-12-19/h4-6,13,18H,2-3,7-12H2,1H3

InChI Key

IXSJBJNKASGMLL-UHFFFAOYSA-N

Smiles

Cc1cccc(c1)C1(CCNCC1)C(=O)N1CCCC1

InChI

InChI=1S/C17H24N2O/c1-14-5-4-6-15(13-14)17(7-9-18-10-8-17)16(20)19-11-2-3-12-19/h4-6,13,18H,2-3,7-12H2,1H3

Property Name	Value
Molecular Formula	C17H24N2O1
Molecular Weight	272.19
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.34
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H24N2O1

Molecular Weight

272.19

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.34

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	83863-46-1
NORMAN SUSDAT
FDA SRS	GY6L4GG5Z9
PubChem	3019417
ChemSpider	2286637.0

Resources

Reference

CAS NUMBER

83863-46-1

NORMAN SUSDAT

FDA SRS

GY6L4GG5Z9

PubChem

3019417

ChemSpider

2286637.0

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...

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Last update: Monday, 3 November 2025

1-((4-(M-TOLYL)-4-PIPERIDYL)CARBONYL)PYRROLIDINE

Structure

Physicochemical Descriptors

Cross References