EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	WDHAJWLGETWVKJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1
InChI	InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-20(22)21-17-18-13-15-19(23-2)16-14-18/h13-16H,3-12,17H2,1-2H3,(H,21,22)

InChI Key

WDHAJWLGETWVKJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1

InChI

InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-11-12-20(22)21-17-18-13-15-19(23-2)16-14-18/h13-16H,3-12,17H2,1-2H3,(H,21,22)

Property Name	Value
Molecular Formula	C20H33NO2
Molecular Weight	319.48
AlogP	5.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	38.33
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H33NO2

Molecular Weight

319.48

AlogP

5.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

38.33

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

23.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	38018.94	-	-	-
Escherichia coli	-	25703.96	-	-	80
Solanum tuberosum	-	15848.93	-	-	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Bos taurus

38018.94

Escherichia coli

25703.96

Solanum tuberosum

15848.93

100

Resources	Reference
ChEMBL	CHEMBL2273107
PubChem	3581671

Resources

Reference

ChEMBL

CHEMBL2273107

PubChem

3581671

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-(4-METHOXYBENZYL)DODECANAMIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References