EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	3LBR3LR8FS
EPA CompTox	DTXSID3060530

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

3LBR3LR8FS

EPA CompTox

DTXSID3060530


InChI Key	OAZWDJGLIYNYMU-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
InChI	InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3

InChI Key

OAZWDJGLIYNYMU-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C

InChI

InChI=1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3

Property Name	Value
Molecular Formula	C25H31N3
Molecular Weight	373.25
AlogP	5.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	9.72
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H31N3

Molecular Weight

373.25

AlogP

5.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

9.72

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	603-48-5
NORMAN SUSDAT
FDA SRS	3LBR3LR8FS
PubChem	69048
ChemSpider	62270.0

Resources

Reference

CAS NUMBER

603-48-5

NORMAN SUSDAT

FDA SRS

3LBR3LR8FS

PubChem

69048

ChemSpider

62270.0

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

LEUCOGENTIAN VIOLET

Structure

Physicochemical Descriptors

Cross References