EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LI6EK1D3K8
EPA CompTox	DTXSID40221757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LI6EK1D3K8

EPA CompTox

DTXSID40221757


InChI Key	VPSVRBGAMQZWAC-UHFFFAOYSA-N
Smiles	O=CNCC1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI	InChI=1S/C20H24N2O/c23-17-21-16-20(19-9-5-2-6-10-19)11-13-22(14-12-20)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2,(H,21,23)

InChI Key

VPSVRBGAMQZWAC-UHFFFAOYSA-N

Smiles

O=CNCC1(CCN(Cc2ccccc2)CC1)c1ccccc1

InChI

InChI=1S/C20H24N2O/c23-17-21-16-20(19-9-5-2-6-10-19)11-13-22(14-12-20)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2,(H,21,23)

Property Name	Value
Molecular Formula	C20H24N2O1
Molecular Weight	308.19
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	35.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H24N2O1

Molecular Weight

308.19

AlogP

3.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

35.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	7152-09-2
NORMAN SUSDAT
FDA SRS	LI6EK1D3K8
PubChem	23538
ChemSpider	22008.0

Resources

Reference

CAS NUMBER

7152-09-2

NORMAN SUSDAT

FDA SRS

LI6EK1D3K8

PubChem

23538

ChemSpider

22008.0

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

FORMAMIDE, N-((1-BENZYL-4-PHENYL-4-PIPERIDYL)METHYL)-

Structure

Physicochemical Descriptors

Cross References