EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XWH5VH1L2F
EPA CompTox	DTXSID90179956

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XWH5VH1L2F

EPA CompTox

DTXSID90179956


InChI Key	LBFGQUCAQWAFNN-UHFFFAOYSA-N
Smiles	CCc1c([nH]n(C2CCN(C)CC2)c1=O)-c1ccccc1
InChI	InChI=1S/C17H23N3O/c1-3-15-16(13-7-5-4-6-8-13)18-20(17(15)21)14-9-11-19(2)12-10-14/h4-8,14,18H,3,9-12H2,1-2H3

InChI Key

LBFGQUCAQWAFNN-UHFFFAOYSA-N

Smiles

CCc1c([nH]n(C2CCN(C)CC2)c1=O)-c1ccccc1

InChI

InChI=1S/C17H23N3O/c1-3-15-16(13-7-5-4-6-8-13)18-20(17(15)21)14-9-11-19(2)12-10-14/h4-8,14,18H,3,9-12H2,1-2H3

Property Name	Value
Molecular Formula	C17H23N3O1
Molecular Weight	285.18
AlogP	2.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	41.03
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H23N3O1

Molecular Weight

285.18

AlogP

2.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

41.03

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2531-04-6
NORMAN SUSDAT
FDA SRS	XWH5VH1L2F
PubChem	17319
ChemSpider	16389.0

Resources

Reference

CAS NUMBER

2531-04-6

NORMAN SUSDAT

FDA SRS

XWH5VH1L2F

PubChem

17319

ChemSpider

16389.0

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

PIPERYLONE

Structure

Physicochemical Descriptors

Cross References