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	UMSJIWDKTWLOTG-UHFFFAOYSA-N
Smiles	CCC(=O)N(C1CCN(CCCOc2ccccc2)CC1)c3ccccc3
InChI	InChI=1S/C23H30N2O2/c1-2-23(26)25(20-10-5-3-6-11-20)21-14-17-24(18-15-21)16-9-19-27-22-12-7-4-8-13-22/h3-8,10-13,21H,2,9,14-19H2,1H3

InChI Key

UMSJIWDKTWLOTG-UHFFFAOYSA-N

Smiles

CCC(=O)N(C1CCN(CCCOc2ccccc2)CC1)c3ccccc3

InChI

InChI=1S/C23H30N2O2/c1-2-23(26)25(20-10-5-3-6-11-20)21-14-17-24(18-15-21)16-9-19-27-22-12-7-4-8-13-22/h3-8,10-13,21H,2,9,14-19H2,1H3

Property Name	Value
Molecular Formula	C23H30N2O2
Molecular Weight	366.5
AlogP	3.63
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	32.78
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H30N2O2

Molecular Weight

366.5

AlogP

3.63

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

32.78

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	55

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

Resources	Reference
ChEMBL	CHEMBL2298726
PubChem	76313348

Resources

Reference

ChEMBL

CHEMBL2298726

PubChem

76313348

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-(1-(3-PHENOXYPROPYL)-4-PIPERIDINYL)PROPIONANILIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References