EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4N8UJJ27IM
EPA CompTox	DTXSID1048758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4N8UJJ27IM

EPA CompTox

DTXSID1048758


InChI Key	PWRPUAKXMQAFCJ-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C1=NC2=C(CC3=C1C=CC=C3)C=CC=C2
InChI	InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3

InChI Key

PWRPUAKXMQAFCJ-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C1=NC2=C(CC3=C1C=CC=C3)C=CC=C2

InChI

InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3

Property Name	Value
Molecular Formula	C19H21N3
Molecular Weight	291.17
AlogP	2.92
Hydrogen Bond Acceptor	3.0
Polar Surface Area	18.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H21N3

Molecular Weight

291.17

AlogP

2.92

Hydrogen Bond Acceptor

3.0

Polar Surface Area

18.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1977-11-3
NORMAN SUSDAT
FDA SRS	4N8UJJ27IM
PubChem	16106
ChemSpider	15291.0

Resources

Reference

CAS NUMBER

1977-11-3

NORMAN SUSDAT

FDA SRS

4N8UJJ27IM

PubChem

16106

ChemSpider

15291.0

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

PERLAPINE

Structure

Physicochemical Descriptors

Cross References