EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L75WCT9JWM
EPA CompTox	DTXSID8063335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L75WCT9JWM

EPA CompTox

DTXSID8063335


InChI Key	AIMXDOGPMWDCDF-UHFFFAOYSA-N
Smiles	C1CCC(CC1)Nc1ccc(NC2CCCCC2)cc1
InChI	InChI=1S/C18H28N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h11-16,19-20H,1-10H2

InChI Key

AIMXDOGPMWDCDF-UHFFFAOYSA-N

Smiles

C1CCC(CC1)Nc1ccc(NC2CCCCC2)cc1

InChI

InChI=1S/C18H28N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h11-16,19-20H,1-10H2

Property Name	Value
Molecular Formula	C18H28N2
Molecular Weight	272.23
AlogP	5.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	24.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H28N2

Molecular Weight

272.23

AlogP

5.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

24.06

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4175-38-6
NORMAN SUSDAT
FDA SRS	L75WCT9JWM
PubChem	77836
ChemSpider	70231.0

Resources

Reference

CAS NUMBER

4175-38-6

NORMAN SUSDAT

FDA SRS

L75WCT9JWM

PubChem

77836

ChemSpider

70231.0

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

1,4-BENZENEDIAMINE, N,N'-DICYCLOHEXYL-

Structure

Physicochemical Descriptors

Cross References