EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K5TR626YK5
EPA CompTox	DTXSID30236577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K5TR626YK5

EPA CompTox

DTXSID30236577


InChI Key	VHZCVFYXWVNUHI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NCCNCCNCCN
InChI	InChI=1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)26-21-20-25-19-18-24-17-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)

InChI Key

VHZCVFYXWVNUHI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)NCCNCCNCCN

InChI

InChI=1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)26-21-20-25-19-18-24-17-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)

Property Name	Value
Molecular Formula	C22H48N4O1
Molecular Weight	384.38
AlogP	4.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	82.67
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H48N4O1

Molecular Weight

384.38

AlogP

4.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

82.67

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	87706-78-3
NORMAN SUSDAT
FDA SRS	K5TR626YK5
PubChem	3021156
ChemSpider	2287846.0

Resources

Reference

CAS NUMBER

87706-78-3

NORMAN SUSDAT

FDA SRS

K5TR626YK5

PubChem

3021156

ChemSpider

2287846.0

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

Structure

Physicochemical Descriptors

Cross References