EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50568443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50568443


InChI Key	MHSZVBOHIAAPSZ-UHFFFAOYSA-N
Smiles	CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2ccccc2C1=O
InChI	InChI=1S/C26H31N3O3/c1-5-15-27-26(31)21-17-23(19-11-9-10-12-20(19)25(21)30)28-22-14-13-18(29(6-2)7-3)16-24(22)32-8-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31)

InChI Key

MHSZVBOHIAAPSZ-UHFFFAOYSA-N

Smiles

CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2ccccc2C1=O

InChI

InChI=1S/C26H31N3O3/c1-5-15-27-26(31)21-17-23(19-11-9-10-12-20(19)25(21)30)28-22-14-13-18(29(6-2)7-3)16-24(22)32-8-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31)

Property Name	Value
Molecular Formula	C26H31N3O3
Molecular Weight	433.24
AlogP	5.54
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	74.49
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H31N3O3

Molecular Weight

433.24

AlogP

5.54

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

74.49

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	121487-83-0
NORMAN SUSDAT
PubChem	15114293
ChemSpider	57495092.0

Resources

Reference

CAS NUMBER

121487-83-0

NORMAN SUSDAT

PubChem

15114293

ChemSpider

57495092.0

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

(4E)-4-{[4-(DIETHYLAMINO)-2-ETHOXYPHENYL]IMINO}-1-OXO-N-PROPYL-1,4-DIHYDRONAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References