EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I8AB3P944K

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I8AB3P944K


InChI Key	XAZVHBVUJRRLHH-UHFFFAOYSA-N
Smiles	CN(C)CCOC1(CC2CCC1(C)C2(C)C)Cc3ccccc3
InChI	InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3

InChI Key

XAZVHBVUJRRLHH-UHFFFAOYSA-N

Smiles

CN(C)CCOC1(CC2CCC1(C)C2(C)C)Cc3ccccc3

InChI

InChI=1S/C21H33NO/c1-19(2)18-11-12-20(19,3)21(16-18,23-14-13-22(4)5)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3

Property Name	Value
Molecular Formula	C21H33N1O1
Molecular Weight	315.26
AlogP	4.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	12.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H33N1O1

Molecular Weight

315.26

AlogP

4.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

12.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	96743-96-3
NORMAN SUSDAT
FDA SRS	I8AB3P944K

Resources

Reference

CAS NUMBER

96743-96-3

NORMAN SUSDAT

FDA SRS

I8AB3P944K

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

RAMCICLANE

Structure

Physicochemical Descriptors

Cross References