EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZGQXNVGCEUEJOC-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
InChI	InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3

InChI Key

ZGQXNVGCEUEJOC-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1

InChI

InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3

Property Name	Value
Molecular Formula	C24H35Cl1N2O2
Molecular Weight	418.24
AlogP	5.86
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	32.78
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H35Cl1N2O2

Molecular Weight

418.24

AlogP

5.86

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

32.78

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	1228780-71-9
NORMAN SUSDAT
PubChem	66713018
ChemSpider	37997962.0

Resources

Reference

CAS NUMBER

1228780-71-9

NORMAN SUSDAT

PubChem

66713018

ChemSpider

37997962.0

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

TERT-BUTYL 4-((4'-CHLORO-5,5-DIMETHYL-3,4,5,6-TETRAHYDRO-[1,1'-BIPHENYL]-2-YL)METHYL)PIPERAZINE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References