EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KKW2JU9MDN
EPA CompTox	DTXSID90204878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KKW2JU9MDN

EPA CompTox

DTXSID90204878


InChI Key	UAKWHKVDJCKNEU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)N=C(N)N
InChI	InChI=1S/C13H27N3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)16-13(14)15/h2-11H2,1H3,(H4,14,15,16,17)

InChI Key

UAKWHKVDJCKNEU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)N=C(N)N

InChI

InChI=1S/C13H27N3O/c1-2-3-4-5-6-7-8-9-10-11-12(17)16-13(14)15/h2-11H2,1H3,(H4,14,15,16,17)

Property Name	Value
Molecular Formula	C13H27N3O1
Molecular Weight	241.22
AlogP	3.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	82.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H27N3O1

Molecular Weight

241.22

AlogP

3.76

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

82.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5634-27-5
NORMAN SUSDAT
FDA SRS	KKW2JU9MDN
PubChem	79732
ChemSpider	72031.0

Resources

Reference

CAS NUMBER

5634-27-5

NORMAN SUSDAT

FDA SRS

KKW2JU9MDN

PubChem

79732

ChemSpider

72031.0

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-AMIDINODODECANAMIDE

Structure

Physicochemical Descriptors

Cross References