EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YQH5093J7C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YQH5093J7C


InChI Key	DXHYQIJBUNRPJT-UHFFFAOYSA-N
Smiles	O=C(NCCCC)C1=CC(N)=CC=C1OCC#C
InChI	InChI=1/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17)

InChI Key

DXHYQIJBUNRPJT-UHFFFAOYSA-N

Smiles

O=C(NCCCC)C1=CC(N)=CC=C1OCC#C

InChI

InChI=1/C14H18N2O2/c1-3-5-8-16-14(17)12-10-11(15)6-7-13(12)18-9-4-2/h2,6-7,10H,3,5,8-9,15H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H18N2O2
Molecular Weight	246.14
AlogP	2.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	67.84
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H18N2O2

Molecular Weight

246.14

AlogP

2.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

67.84

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	30653-83-9
NORMAN SUSDAT
FDA SRS	YQH5093J7C
PubChem	72095

Resources

Reference

CAS NUMBER

30653-83-9

NORMAN SUSDAT

FDA SRS

YQH5093J7C

PubChem

72095

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

PARSALMIDE

Structure

Physicochemical Descriptors

Cross References