EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5C193VF4V3
EPA CompTox	DTXSID2046385

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5C193VF4V3

EPA CompTox

DTXSID2046385


InChI Key	LOCIGFDPZFJXFT-UHFFFAOYSA-N
Smiles	CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1
InChI	InChI=1S/C19H29N3O2/c1-14-15(2)22(10-9-20(3)4)18-8-7-16(13-17(14)18)19(23)24-12-11-21(5)6/h7-8,13H,9-12H2,1-6H3

InChI Key

LOCIGFDPZFJXFT-UHFFFAOYSA-N

Smiles

CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1

InChI

InChI=1S/C19H29N3O2/c1-14-15(2)22(10-9-20(3)4)18-8-7-16(13-17(14)18)19(23)24-12-11-21(5)6/h7-8,13H,9-12H2,1-6H3

Property Name	Value
Molecular Formula	C19H29N3O2
Molecular Weight	331.23
AlogP	2.54
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	37.71
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H29N3O2

Molecular Weight

331.23

AlogP

2.54

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

37.71

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31386-24-0
NORMAN SUSDAT
FDA SRS	5C193VF4V3

Resources

Reference

CAS NUMBER

31386-24-0

NORMAN SUSDAT

FDA SRS

5C193VF4V3

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

AMINDOCATE

Structure

Physicochemical Descriptors

Cross References