EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	QHUWVQWAKAJLTJ-UHFFFAOYSA-N
Smiles	CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O
InChI	InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3

InChI Key

QHUWVQWAKAJLTJ-UHFFFAOYSA-N

Smiles

CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O

InChI

InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C18H24N2O3
Molecular Weight	316.18
AlogP	1.82
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	49.85
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H24N2O3

Molecular Weight

316.18

AlogP

1.82

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

49.85

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	314020-44-5
NORMAN SUSDAT
PubChem	11186156
ChemSpider	9361240.0

Resources

Reference

CAS NUMBER

314020-44-5

NORMAN SUSDAT

PubChem

11186156

ChemSpider

9361240.0

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

PINOXADEN NOA 407854 (M2)

Structure

Physicochemical Descriptors

Cross References