EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q6353VLJ8E
EPA CompTox	DTXSID00143582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q6353VLJ8E

EPA CompTox

DTXSID00143582


InChI Key	XZHMFCUWVDUYBV-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(cc1)C(=O)N(C)CCN2CCN(CC2)c3cccc4ccoc34
InChI	InChI=1S/C25H31N3O2/c1-19(2)20-7-9-22(10-8-20)25(29)26(3)12-13-27-14-16-28(17-15-27)23-6-4-5-21-11-18-30-24(21)23/h4-11,18-19H,12-17H2,1-3H3

InChI Key

XZHMFCUWVDUYBV-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(cc1)C(=O)N(C)CCN2CCN(CC2)c3cccc4ccoc34

InChI

InChI=1S/C25H31N3O2/c1-19(2)20-7-9-22(10-8-20)25(29)26(3)12-13-27-14-16-28(17-15-27)23-6-4-5-21-11-18-30-24(21)23/h4-11,18-19H,12-17H2,1-3H3

Property Name	Value
Molecular Formula	C25H31N3O2
Molecular Weight	405.24
AlogP	4.45
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	39.93
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H31N3O2

Molecular Weight

405.24

AlogP

4.45

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

39.93

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	100927-14-8
NORMAN SUSDAT
FDA SRS	Q6353VLJ8E

Resources

Reference

CAS NUMBER

100927-14-8

NORMAN SUSDAT

FDA SRS

Q6353VLJ8E

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

BEFIPERIDE

Structure

Physicochemical Descriptors

Cross References