EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GXU585BJ2L
EPA CompTox	DTXSID80221958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GXU585BJ2L

EPA CompTox

DTXSID80221958


InChI Key	PZDDJAFRAIKACQ-UHFFFAOYSA-N
Smiles	CN(C)C(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1
InChI	InChI=1S/C17H24N2O2/c1-7-9-19(10-8-2)16-13(3)11-15(12-14(16)4)21-17(20)18(5)6/h7-8,11-12H,1-2,9-10H2,3-6H3

InChI Key

PZDDJAFRAIKACQ-UHFFFAOYSA-N

Smiles

CN(C)C(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1

InChI

InChI=1S/C17H24N2O2/c1-7-9-19(10-8-2)16-13(3)11-15(12-14(16)4)21-17(20)18(5)6/h7-8,11-12H,1-2,9-10H2,3-6H3

Property Name	Value
Molecular Formula	C17H24N2O2
Molecular Weight	288.18
AlogP	3.54
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	32.78
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H24N2O2

Molecular Weight

288.18

AlogP

3.54

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

32.78

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	71735-25-6
NORMAN SUSDAT
FDA SRS	GXU585BJ2L
PubChem	16205256
ChemSpider	17333479.0

Resources

Reference

CAS NUMBER

71735-25-6

NORMAN SUSDAT

FDA SRS

GXU585BJ2L

PubChem

16205256

ChemSpider

17333479.0

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

4-(DIALLYLAMINO)-3,5-DIMETHYLPHENYL DIMETHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References