EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7NHY63BKIV
EPA CompTox	DTXSID90201044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7NHY63BKIV

EPA CompTox

DTXSID90201044


InChI Key	KMGARVOVYXNAOF-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)n1[nH]c(c(Cc2ccccc2)c1=O)c1ccccc1
InChI	InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3

InChI Key

KMGARVOVYXNAOF-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)n1[nH]c(c(Cc2ccccc2)c1=O)c1ccccc1

InChI

InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3

Property Name	Value
Molecular Formula	C22H25N3O1
Molecular Weight	347.2
AlogP	3.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	41.03
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H25N3O1

Molecular Weight

347.2

AlogP

3.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

41.03

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	53-89-4
NORMAN SUSDAT
FDA SRS	7NHY63BKIV
PubChem	98514
ChemSpider	88969.0

Resources

Reference

CAS NUMBER

53-89-4

NORMAN SUSDAT

FDA SRS

7NHY63BKIV

PubChem

98514

ChemSpider

88969.0

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, 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

BENZPIPERYLON

Structure

Physicochemical Descriptors

Cross References