EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43VGQ2A2J5
EPA CompTox	DTXSID20240441

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43VGQ2A2J5

EPA CompTox

DTXSID20240441


InChI Key	WQUXMLDVJYFLLN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCN1CC(=O)N=C1N
InChI	InChI=1S/C19H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18(23)21-19(22)20/h2-17H2,1H3,(H2,20,21,23)

InChI Key

WQUXMLDVJYFLLN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCN1CC(=O)N=C1N

InChI

InChI=1S/C19H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18(23)21-19(22)20/h2-17H2,1H3,(H2,20,21,23)

Property Name	Value
Molecular Formula	C19H37N3O1
Molecular Weight	323.29
AlogP	5.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	59.68
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H37N3O1

Molecular Weight

323.29

AlogP

5.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

59.68

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	94087-71-5
NORMAN SUSDAT
FDA SRS	43VGQ2A2J5
PubChem	3023443
ChemSpider	2289655.0

Resources

Reference

CAS NUMBER

94087-71-5

NORMAN SUSDAT

FDA SRS

43VGQ2A2J5

PubChem

3023443

ChemSpider

2289655.0

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-HEXADECYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE

Structure

Physicochemical Descriptors

Cross References