EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	09B57945V9

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

09B57945V9


InChI Key	YFLBETLXDPBWTD-UHFFFAOYSA-N
Smiles	CC(CN1C2=CC=CC=C2NC3=C(C1=O)C=CC=N3)N(C)C
InChI	InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)

InChI Key

YFLBETLXDPBWTD-UHFFFAOYSA-N

Smiles

CC(CN1C2=CC=CC=C2NC3=C(C1=O)C=CC=N3)N(C)C

InChI

InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H20N4O1
Molecular Weight	296.16
AlogP	2.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	48.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20N4O1

Molecular Weight

296.16

AlogP

2.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

48.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	10321-12-7
NORMAN SUSDAT
FDA SRS	09B57945V9
PubChem	112029
ChemSpider	100443.0

Resources

Reference

CAS NUMBER

10321-12-7

NORMAN SUSDAT

FDA SRS

09B57945V9

PubChem

112029

ChemSpider

100443.0

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

PROPIZEPINE

Structure

Physicochemical Descriptors

Cross References