EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I3E2J32F37

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I3E2J32F37


InChI Key	HEFVRVOEBZDOJU-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC)C(CCCc1ccccc1)N(C)C
InChI	InChI=1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3

InChI Key

HEFVRVOEBZDOJU-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)C(CCCc1ccccc1)N(C)C

InChI

InChI=1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C20H27N1O2
Molecular Weight	313.2
AlogP	4.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	21.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H27N1O2

Molecular Weight

313.2

AlogP

4.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

21.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	3735-45-3
NORMAN SUSDAT
FDA SRS	I3E2J32F37
PubChem	111122
ChemSpider	99743.0

Resources

Reference

CAS NUMBER

3735-45-3

NORMAN SUSDAT

FDA SRS

I3E2J32F37

PubChem

111122

ChemSpider

99743.0

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

VETRABUTINE

Structure

Physicochemical Descriptors

Cross References