EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00240444

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00240444


InChI Key	BGDNOTJTWDMFQU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCN1CC(=O)N=C1N
InChI	InChI=1S/C21H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20(25)23-21(24)22/h2-19H2,1H3,(H2,22,23,25)

InChI Key

BGDNOTJTWDMFQU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCN1CC(=O)N=C1N

InChI

InChI=1S/C21H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20(25)23-21(24)22/h2-19H2,1H3,(H2,22,23,25)

Property Name	Value
Molecular Formula	C21H41N3O1
Molecular Weight	351.32
AlogP	6.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	59.68
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H41N3O1

Molecular Weight

351.32

AlogP

6.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

59.68

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	94087-74-8
NORMAN SUSDAT
PubChem	3023446
ChemSpider	2289658.0

Resources

Reference

CAS NUMBER

94087-74-8

NORMAN SUSDAT

PubChem

3023446

ChemSpider

2289658.0

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...

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

Last update: Monday, 3 November 2025

2-AMINO-1,5-DIHYDRO-1-OCTADECYL-4H-IMIDAZOL-4-ONE

Structure

Physicochemical Descriptors

Cross References