EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7063057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7063057


InChI Key	DLIZJCBWTRNYKF-UHFFFAOYSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN
InChI	InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h9-10H,2-8,11-21,23H2,1H3/b10-9+

InChI Key

DLIZJCBWTRNYKF-UHFFFAOYSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCN

InChI

InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h9-10H,2-8,11-21,23H2,1H3/b10-9+

Property Name	Value
Molecular Formula	C22H43N3
Molecular Weight	349.35
AlogP	5.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	41.62
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H43N3

Molecular Weight

349.35

AlogP

5.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

41.62

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3528-63-0
NORMAN SUSDAT
PubChem	88595
ChemSpider	21160701.0

Resources

Reference

CAS NUMBER

3528-63-0

NORMAN SUSDAT

PubChem

88595

ChemSpider

21160701.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(2-AMINOETHYL)-2-(8-HEPTADECENYL)-2-IMIDAZOLINE

Structure

Physicochemical Descriptors

Cross References