EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6071116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6071116


InChI Key	JWJHHWVHDVQCJL-UHFFFAOYSA-N
Smiles	CCCCCCC(=Nc1ccc(cc1)N=C(C)CCCCCC)C
InChI	InChI=1S/C22H36N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-18H,5-14H2,1-4H3/b23-19+,24-20+

InChI Key

JWJHHWVHDVQCJL-UHFFFAOYSA-N

Smiles

CCCCCCC(=Nc1ccc(cc1)N=C(C)CCCCCC)C

InChI

InChI=1S/C22H36N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-18H,5-14H2,1-4H3/b23-19+,24-20+

Property Name	Value
Molecular Formula	C22H36N2
Molecular Weight	328.29
AlogP	7.81
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	24.72
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H36N2

Molecular Weight

328.29

AlogP

7.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

24.72

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68123-09-1
NORMAN SUSDAT
PubChem	106641
ChemSpider	95980.0

Resources

Reference

CAS NUMBER

68123-09-1

NORMAN SUSDAT

PubChem

106641

ChemSpider

95980.0

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

1,4-BENZENEDIAMINE, N,N'-BIS(1-METHYLHEPTYLIDENE)-

Structure

Physicochemical Descriptors

Cross References