EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3IIX447HWS
EPA CompTox	DTXSID60159149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3IIX447HWS

EPA CompTox

DTXSID60159149


InChI Key	PXXKIYPSXYFATG-UHFFFAOYSA-N
Smiles	CCOC(=O)C1(CCN(CC1)CCCNc2ccccc2)c3ccccc3
InChI	InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3

InChI Key

PXXKIYPSXYFATG-UHFFFAOYSA-N

Smiles

CCOC(=O)C1(CCN(CC1)CCCNc2ccccc2)c3ccccc3

InChI

InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3

Property Name	Value
Molecular Formula	C23H30N2O2
Molecular Weight	366.23
AlogP	4.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	41.57
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H30N2O2

Molecular Weight

366.23

AlogP

4.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

41.57

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13495-09-5
NORMAN SUSDAT
FDA SRS	3IIX447HWS
PubChem	21950
ChemSpider	20628.0

Resources

Reference

CAS NUMBER

13495-09-5

NORMAN SUSDAT

FDA SRS

3IIX447HWS

PubChem

21950

ChemSpider

20628.0

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

PIMINODINE

Structure

Physicochemical Descriptors

Cross References