EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EA7UV8DFL5
EPA CompTox	DTXSID70241024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EA7UV8DFL5

EPA CompTox

DTXSID70241024


InChI Key	ABIBJGOSWOUGGV-UHFFFAOYSA-N
Smiles	CN(C)c1c(NC(=O)Nc2c(cccc2)N(C)C)cccc1
InChI	InChI=1S/C17H22N4O/c1-20(2)15-11-7-5-9-13(15)18-17(22)19-14-10-6-8-12-16(14)21(3)4/h5-12H,1-4H3,(H2,18,19,22)

InChI Key

ABIBJGOSWOUGGV-UHFFFAOYSA-N

Smiles

CN(C)c1c(NC(=O)Nc2c(cccc2)N(C)C)cccc1

InChI

InChI=1S/C17H22N4O/c1-20(2)15-11-7-5-9-13(15)18-17(22)19-14-10-6-8-12-16(14)21(3)4/h5-12H,1-4H3,(H2,18,19,22)

Property Name	Value
Molecular Formula	C17H22N4O1
Molecular Weight	298.18
AlogP	3.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	51.1
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H22N4O1

Molecular Weight

298.18

AlogP

3.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

51.1

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94201-83-9
NORMAN SUSDAT
FDA SRS	EA7UV8DFL5
PubChem	3024008
ChemSpider	2290037.0

Resources

Reference

CAS NUMBER

94201-83-9

NORMAN SUSDAT

FDA SRS

EA7UV8DFL5

PubChem

3024008

ChemSpider

2290037.0

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

1,3-BIS(2-(DIMETHYLAMINO)PHENYL)UREA

Structure

Physicochemical Descriptors

Cross References