EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I3I4XCR66J
EPA CompTox	DTXSID30181573

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I3I4XCR66J

EPA CompTox

DTXSID30181573


InChI Key	JSELIWGNAHBPAE-UHFFFAOYSA-N
Smiles	CCN(CC)CCOC1(CCN(CCNc2ccccc2)CC1)c3ccccc3
InChI	InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3

InChI Key

JSELIWGNAHBPAE-UHFFFAOYSA-N

Smiles

CCN(CC)CCOC1(CCN(CCNc2ccccc2)CC1)c3ccccc3

InChI

InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3

Property Name	Value
Molecular Formula	C25H37N3O1
Molecular Weight	395.29
AlogP	4.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	27.74
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H37N3O1

Molecular Weight

395.29

AlogP

4.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

27.74

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	27112-37-4
NORMAN SUSDAT
FDA SRS	I3I4XCR66J

Resources

Reference

CAS NUMBER

27112-37-4

NORMAN SUSDAT

FDA SRS

I3I4XCR66J

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

DIAMOCAINE

Structure

Physicochemical Descriptors

Cross References