EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SQ4DN7X4ZT
EPA CompTox	DTXSID501306440

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SQ4DN7X4ZT

EPA CompTox

DTXSID501306440


InChI Key	PPRXELUQRNIPDC-UHFFFAOYSA-N
Smiles	O=C(N)C(C=1C=CC=CC1)N2CCCCC2
InChI	InChI=1/C13H18N2O/c14-13(16)12(11-7-3-1-4-8-11)15-9-5-2-6-10-15/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,16)

InChI Key

PPRXELUQRNIPDC-UHFFFAOYSA-N

Smiles

O=C(N)C(C=1C=CC=CC1)N2CCCCC2

InChI

InChI=1/C13H18N2O/c14-13(16)12(11-7-3-1-4-8-11)15-9-5-2-6-10-15/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,16)

Property Name	Value
Molecular Formula	C13H18N2O
Molecular Weight	218.14
AlogP	2.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	47.32
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H18N2O

Molecular Weight

218.14

AlogP

2.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

47.32

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7253-67-0
NORMAN SUSDAT
FDA SRS	SQ4DN7X4ZT
PubChem	51917

Resources

Reference

CAS NUMBER

7253-67-0

NORMAN SUSDAT

FDA SRS

SQ4DN7X4ZT

PubChem

51917

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

2-PHENYL-2-PIPERIDINOACETAMIDE

Structure

Physicochemical Descriptors

Cross References