EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240440

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240440


InChI Key	XAUQFULFIOXQEE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCN1CC(=O)N=C1N
InChI	InChI=1S/C17H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16(21)19-17(20)18/h2-15H2,1H3,(H2,18,19,21)

InChI Key

XAUQFULFIOXQEE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCN1CC(=O)N=C1N

InChI

InChI=1S/C17H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16(21)19-17(20)18/h2-15H2,1H3,(H2,18,19,21)

Property Name	Value
Molecular Formula	C17H33N3O1
Molecular Weight	295.26
AlogP	4.89
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	59.68
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H33N3O1

Molecular Weight

295.26

AlogP

4.89

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

59.68

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94087-70-4
NORMAN SUSDAT
PubChem	3023442
ChemSpider	2289654.0

Resources

Reference

CAS NUMBER

94087-70-4

NORMAN SUSDAT

PubChem

3023442

ChemSpider

2289654.0

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-TETRADECYL-4H-IMIDAZOL-4-ONE

Structure

Physicochemical Descriptors

Cross References