EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MYY7XM5H3X
EPA CompTox	DTXSID30198707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MYY7XM5H3X

EPA CompTox

DTXSID30198707


InChI Key	VJBWNWHIBDSGSK-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1ccc(OCC(=O)Nc2cc(N)c(Cl)cc2)c(c1)C(C)(C)CC
InChI	InChI=1S/C24H33ClN2O2/c1-7-23(3,4)16-9-12-21(18(13-16)24(5,6)8-2)29-15-22(28)27-17-10-11-19(25)20(26)14-17/h9-14H,7-8,15,26H2,1-6H3,(H,27,28)

InChI Key

VJBWNWHIBDSGSK-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1ccc(OCC(=O)Nc2cc(N)c(Cl)cc2)c(c1)C(C)(C)CC

InChI

InChI=1S/C24H33ClN2O2/c1-7-23(3,4)16-9-12-21(18(13-16)24(5,6)8-2)29-15-22(28)27-17-10-11-19(25)20(26)14-17/h9-14H,7-8,15,26H2,1-6H3,(H,27,28)

Property Name	Value
Molecular Formula	C24H33Cl1N2O2
Molecular Weight	416.22
AlogP	6.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	67.84
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H33Cl1N2O2

Molecular Weight

416.22

AlogP

6.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

67.84

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	50671-00-6
NORMAN SUSDAT
FDA SRS	MYY7XM5H3X
PubChem	2825121
ChemSpider	2103294.0

Resources

Reference

CAS NUMBER

50671-00-6

NORMAN SUSDAT

FDA SRS

MYY7XM5H3X

PubChem

2825121

ChemSpider

2103294.0

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

N-(3-AMINO-4-CHLOROPHENYL)-2-(2,4-DI-TERT-PENTYLPHENOXY)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References