EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90194341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90194341


InChI Key	HTJWGYOCILDNSB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NCCNCCN
InChI	InChI=1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)23-19-18-22-17-16-21/h22H,2-19,21H2,1H3,(H,23,24)

InChI Key

HTJWGYOCILDNSB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)NCCNCCN

InChI

InChI=1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)23-19-18-22-17-16-21/h22H,2-19,21H2,1H3,(H,23,24)

Property Name	Value
Molecular Formula	C20H43N3O1
Molecular Weight	341.34
AlogP	4.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	70.64
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H43N3O1

Molecular Weight

341.34

AlogP

4.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

70.64

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	41413-42-7
NORMAN SUSDAT
PubChem	3016275
ChemSpider	2284246.0

Resources

Reference

CAS NUMBER

41413-42-7

NORMAN SUSDAT

PubChem

3016275

ChemSpider

2284246.0

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-((2-AMINOETHYL)AMINO)ETHYL)HEXADECAN-1-AMIDE

Structure

Physicochemical Descriptors

Cross References