EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	26G7YC77BU
EPA CompTox	DTXSID70862177

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

26G7YC77BU

EPA CompTox

DTXSID70862177


InChI Key	RXTHKWVSXOIHJS-GOSISDBHSA-N
Smiles	CCC(=O)N(C[C@@H](C)N(C)CCc1ccccc1)c1ccccc1
InChI	InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/m1/s1

InChI Key

RXTHKWVSXOIHJS-GOSISDBHSA-N

Smiles

CCC(=O)N(C[C@@H](C)N(C)CCc1ccccc1)c1ccccc1

InChI

InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/t18-/m1/s1

Property Name	Value
Molecular Formula	C21H28N2O
Molecular Weight	324.22
AlogP	3.99
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	23.55
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H28N2O

Molecular Weight

324.22

AlogP

3.99

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

23.55

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	552-25-0
NORMAN SUSDAT
FDA SRS	26G7YC77BU

Resources

Reference

CAS NUMBER

552-25-0

NORMAN SUSDAT

FDA SRS

26G7YC77BU

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

DIAMPROMIDE

Structure

Physicochemical Descriptors

Cross References