EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3C437M8EPQ
EPA CompTox	DTXSID60243431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3C437M8EPQ

EPA CompTox

DTXSID60243431


InChI Key	WMCQRSRSFMERMW-UHFFFAOYSA-N
Smiles	O=C(NC(NC(=O)C(=C)C)CC(C)C)C(=C)C
InChI	InChI=1/C13H22N2O2/c1-8(2)7-11(14-12(16)9(3)4)15-13(17)10(5)6/h8,11H,3,5,7H2,1-2,4,6H3,(H,14,16)(H,15,17)

InChI Key

WMCQRSRSFMERMW-UHFFFAOYSA-N

Smiles

O=C(NC(NC(=O)C(=C)C)CC(C)C)C(=C)C

InChI

InChI=1/C13H22N2O2/c1-8(2)7-11(14-12(16)9(3)4)15-13(17)10(5)6/h8,11H,3,5,7H2,1-2,4,6H3,(H,14,16)(H,15,17)

Property Name	Value
Molecular Formula	C13H22N2O2
Molecular Weight	238.17
AlogP	3.42
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	65.18
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H22N2O2

Molecular Weight

238.17

AlogP

3.42

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

65.18

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	98088-95-0
NORMAN SUSDAT
FDA SRS	3C437M8EPQ
PubChem	113490

Resources

Reference

CAS NUMBER

98088-95-0

NORMAN SUSDAT

FDA SRS

3C437M8EPQ

PubChem

113490

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

N,N'-(3-METHYLBUTYLIDENE)BISMETHACRYLAMIDE

Structure

Physicochemical Descriptors

Cross References