EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80974275

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80974275


InChI Key	QLMVRMLCNYDKJN-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1
InChI	InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)

InChI Key

QLMVRMLCNYDKJN-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1

InChI

InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)

Property Name	Value
Molecular Formula	C21H26N2O2
Molecular Weight	338.2
AlogP	4.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	50.36
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H26N2O2

Molecular Weight

338.2

AlogP

4.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

50.36

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	58754-40-8
NORMAN SUSDAT
PubChem	55647
ChemSpider	50253.0

Resources

Reference

CAS NUMBER

58754-40-8

NORMAN SUSDAT

PubChem

55647

ChemSpider

50253.0

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...

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Last update: Monday, 3 November 2025

4-METHOXY-N-{2-[2-(PIPERIDIN-2-YL)ETHYL]PHENYL}BENZAMIDE

Structure

Physicochemical Descriptors

Cross References