EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9K7VL28DE
EPA CompTox	DTXSID20212188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9K7VL28DE

EPA CompTox

DTXSID20212188


InChI Key	WXWBNUBJVJKZAS-UHFFFAOYSA-N
Smiles	CCOc1ccc(CC(=O)NCCc2cc(OCC)c(OCC)cc2)cc1OCC
InChI	InChI=1S/C24H33NO5/c1-5-27-20-11-9-18(15-22(20)29-7-3)13-14-25-24(26)17-19-10-12-21(28-6-2)23(16-19)30-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,25,26)

InChI Key

WXWBNUBJVJKZAS-UHFFFAOYSA-N

Smiles

CCOc1ccc(CC(=O)NCCc2cc(OCC)c(OCC)cc2)cc1OCC

InChI

InChI=1S/C24H33NO5/c1-5-27-20-11-9-18(15-22(20)29-7-3)13-14-25-24(26)17-19-10-12-21(28-6-2)23(16-19)30-8-4/h9-12,15-16H,5-8,13-14,17H2,1-4H3,(H,25,26)

Property Name	Value
Molecular Formula	C24H33N1O5
Molecular Weight	415.24
AlogP	5.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	69.51
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H33N1O5

Molecular Weight

415.24

AlogP

5.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

69.51

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	6298-46-0
NORMAN SUSDAT
FDA SRS	B9K7VL28DE
PubChem	80529
ChemSpider	72728.0

Resources

Reference

CAS NUMBER

6298-46-0

NORMAN SUSDAT

FDA SRS

B9K7VL28DE

PubChem

80529

ChemSpider

72728.0

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-(2-(3,4-DIETHOXYPHENYL)ETHYL)-2-(3,4-DIETHOXYPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References