EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20240345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20240345


InChI Key	ZBDXFZXQRLMJNH-VOTSOKGWSA-N
Smiles	O=C(NCCN1CCNCC1)C=CC1=CC=CC=C1
InChI	InChI=1S/C15H21N3O/c19-15(7-6-14-4-2-1-3-5-14)17-10-13-18-11-8-16-9-12-18/h1-7,16H,8-13H2,(H,17,19)/b7-6+

InChI Key

ZBDXFZXQRLMJNH-VOTSOKGWSA-N

Smiles

O=C(NCCN1CCNCC1)C=CC1=CC=CC=C1

InChI

InChI=1S/C15H21N3O/c19-15(7-6-14-4-2-1-3-5-14)17-10-13-18-11-8-16-9-12-18/h1-7,16H,8-13H2,(H,17,19)/b7-6+

Property Name	Value
Molecular Formula	C15H21N3O1
Molecular Weight	259.17
AlogP	1.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	47.86
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H21N3O1

Molecular Weight

259.17

AlogP

1.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

47.86

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	94031-21-7
NORMAN SUSDAT
PubChem	6112372
ChemSpider	4813405.0

Resources

Reference

CAS NUMBER

94031-21-7

NORMAN SUSDAT

PubChem

6112372

ChemSpider

4813405.0

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

CINNAMIC ACID, MONOAMIDE WITH PIPERAZINE-1-ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References