EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q2M3HW9FTB
EPA CompTox	DTXSID20160857

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q2M3HW9FTB

EPA CompTox

DTXSID20160857


InChI Key	KDIKNBJFJOYFNY-UHFFFAOYSA-N
Smiles	COc1c(OC)cc(CCNC(=O)Cc2cc(OC)c(OC)cc2)cc1
InChI	InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)

InChI Key

KDIKNBJFJOYFNY-UHFFFAOYSA-N

Smiles

COc1c(OC)cc(CCNC(=O)Cc2cc(OC)c(OC)cc2)cc1

InChI

InChI=1S/C20H25NO5/c1-23-16-7-5-14(11-18(16)25-3)9-10-21-20(22)13-15-6-8-17(24-2)19(12-15)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)

Property Name	Value
Molecular Formula	C20H25N1O5
Molecular Weight	359.17
AlogP	3.46
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	69.51
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H25N1O5

Molecular Weight

359.17

AlogP

3.46

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

69.51

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	139-76-4
NORMAN SUSDAT
FDA SRS	Q2M3HW9FTB
PubChem	67318
ChemSpider	60649.0

Resources

Reference

CAS NUMBER

139-76-4

NORMAN SUSDAT

FDA SRS

Q2M3HW9FTB

PubChem

67318

ChemSpider

60649.0

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

N-(3,4-DIMETHOXYPHENETHYL)-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References