EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067930


InChI Key	YTJWICLLALFBPN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCCN
InChI	InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h2-20,22H2,1H3,(H,23,24)

InChI Key

YTJWICLLALFBPN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCCN

InChI

InChI=1S/C21H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22/h2-20,22H2,1H3,(H,23,24)

Property Name	Value
Molecular Formula	C21H44N2O1
Molecular Weight	340.35
AlogP	6.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	58.61
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H44N2O1

Molecular Weight

340.35

AlogP

6.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

58.61

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	35567-30-7
NORMAN SUSDAT
PubChem	118842
ChemSpider	106195.0

Resources

Reference

CAS NUMBER

35567-30-7

NORMAN SUSDAT

PubChem

118842

ChemSpider

106195.0

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

OCTADECANAMIDE, N-(3-AMINOPROPYL)-

Structure

Physicochemical Descriptors

Cross References