EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HD9DMM9M4N
EPA CompTox	DTXSID10192925

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HD9DMM9M4N

EPA CompTox

DTXSID10192925


InChI Key	FFOHTSTWXWJGQR-UHFFFAOYSA-N
Smiles	CC(C)NC(=O)CN1CCNCC1
InChI	InChI=1S/C9H19N3O/c1-8(2)11-9(13)7-12-5-3-10-4-6-12/h8,10H,3-7H2,1-2H3,(H,11,13)

InChI Key

FFOHTSTWXWJGQR-UHFFFAOYSA-N

Smiles

CC(C)NC(=O)CN1CCNCC1

InChI

InChI=1S/C9H19N3O/c1-8(2)11-9(13)7-12-5-3-10-4-6-12/h8,10H,3-7H2,1-2H3,(H,11,13)

Property Name	Value
Molecular Formula	C9H19N3O1
Molecular Weight	185.15
AlogP	0.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	47.86
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H19N3O1

Molecular Weight

185.15

AlogP

0.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

47.86

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	39890-42-1
NORMAN SUSDAT
FDA SRS	HD9DMM9M4N
PubChem	100826
ChemSpider	91102.0

Resources

Reference

CAS NUMBER

39890-42-1

NORMAN SUSDAT

FDA SRS

HD9DMM9M4N

PubChem

100826

ChemSpider

91102.0

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, 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-ISOPROPYL-1-PIPERAZINEACETAMIDE

Structure

Physicochemical Descriptors

Cross References