EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YO1IP87NTP
EPA CompTox	DTXSID70148988

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YO1IP87NTP

EPA CompTox

DTXSID70148988


InChI Key	PUFOFCNHIWPPNN-UHFFFAOYSA-N
Smiles	NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChI	InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)

InChI Key

PUFOFCNHIWPPNN-UHFFFAOYSA-N

Smiles

NC(=O)C1(CCN(Cc2ccccc2)CC1)Nc1ccccc1

InChI

InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)

Property Name	Value
Molecular Formula	C19H23N3O1
Molecular Weight	309.18
AlogP	3.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	59.35
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H23N3O1

Molecular Weight

309.18

AlogP

3.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

59.35

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1096-03-3
NORMAN SUSDAT
FDA SRS	YO1IP87NTP
PubChem	70668
ChemSpider	63834.0

Resources

Reference

CAS NUMBER

1096-03-3

NORMAN SUSDAT

FDA SRS

YO1IP87NTP

PubChem

70668

ChemSpider

63834.0

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, 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

4-ANILINO-1-BENZYLPIPERIDINE-4-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References