EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7GNS9BQW2A
EPA CompTox	DTXSID70204917

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7GNS9BQW2A

EPA CompTox

DTXSID70204917


InChI Key	YTURLADWFKSLFZ-UHFFFAOYSA-N
Smiles	O=C(N1CCC(CC1)c1c[nH]c2c1cccc2)c1ccccc1
InChI	InChI=1S/C20H20N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-9,14-15,21H,10-13H2

InChI Key

YTURLADWFKSLFZ-UHFFFAOYSA-N

Smiles

O=C(N1CCC(CC1)c1c[nH]c2c1cccc2)c1ccccc1

InChI

InChI=1S/C20H20N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-9,14-15,21H,10-13H2

Property Name	Value
Molecular Formula	C20H20N2O1
Molecular Weight	304.16
AlogP	4.19
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	36.1
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H20N2O1

Molecular Weight

304.16

AlogP

4.19

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

36.1

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	56361-85-4
NORMAN SUSDAT
FDA SRS	7GNS9BQW2A
PubChem	91819
ChemSpider	82915.0

Resources

Reference

CAS NUMBER

56361-85-4

NORMAN SUSDAT

FDA SRS

7GNS9BQW2A

PubChem

91819

ChemSpider

82915.0

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-BENZOYL-4-(1H-INDOL-3-YL)PIPERIDINE

Structure

Physicochemical Descriptors

Cross References