EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50885824

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50885824


InChI Key	JEYDIXVYLDTKKR-UHFFFAOYSA-N
Smiles	[Cl-].O=CNCCC[N+](C)(CC1=CC=C(OC)C(N)=C1)CCCNC=O
InChI	InChI=1/C17H28N4O3.ClH/c1-21(9-3-7-19-13-22,10-4-8-20-14-23)12-15-5-6-17(24-2)16(18)11-15;/h5-6,11,13-14H,3-4,7-10,12,18H2,1-2H3,(H-,19,20,22,23);1H

InChI Key

JEYDIXVYLDTKKR-UHFFFAOYSA-N

Smiles

[Cl-].O=CNCCC[N+](C)(CC1=CC=C(OC)C(N)=C1)CCCNC=O

InChI

InChI=1/C17H28N4O3.ClH/c1-21(9-3-7-19-13-22,10-4-8-20-14-23)12-15-5-6-17(24-2)16(18)11-15;/h5-6,11,13-14H,3-4,7-10,12,18H2,1-2H3,(H-,19,20,22,23);1H

Property Name	Value
Molecular Formula	C17H29N4O3
Molecular Weight	372.19
AlogP	1.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	103.26
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H29N4O3

Molecular Weight

372.19

AlogP

1.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

103.26

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	40948-32-1
NORMAN SUSDAT
PubChem	170438

Resources

Reference

CAS NUMBER

40948-32-1

NORMAN SUSDAT

PubChem

170438

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

(3-AMINO-4-METHOXYBENZYL)BIS[3-(FORMYLAMINO)PROPYL]METHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References