EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70234456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70234456


InChI Key	ZASBADBZECAFKT-KRWDZBQOSA-N
Smiles	CCCCN(CCCC)C(=O)C1CCC(=O)N1C(=O)c1ccccc1
InChI	InChI=1S/C20H28N2O3/c1-3-5-14-21(15-6-4-2)20(25)17-12-13-18(23)22(17)19(24)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3/t17-/m0/s1

InChI Key

ZASBADBZECAFKT-KRWDZBQOSA-N

Smiles

CCCCN(CCCC)C(=O)C1CCC(=O)N1C(=O)c1ccccc1

InChI

InChI=1S/C20H28N2O3/c1-3-5-14-21(15-6-4-2)20(25)17-12-13-18(23)22(17)19(24)16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3/t17-/m0/s1

Property Name	Value
Molecular Formula	C20H28N2O3
Molecular Weight	344.21
AlogP	3.25
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	57.69
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H28N2O3

Molecular Weight

344.21

AlogP

3.25

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

57.69

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	85248-87-9
NORMAN SUSDAT
PubChem	21116957
ChemSpider	117797.0

Resources

Reference

CAS NUMBER

85248-87-9

NORMAN SUSDAT

PubChem

21116957

ChemSpider

117797.0

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

(S)-1-BENZOYL-N,N-DIBUTYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References