EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UK7KX7K5VT
EPA CompTox	DTXSID9057765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UK7KX7K5VT

EPA CompTox

DTXSID9057765


InChI Key	PPCPQDDCMQRJLS-UHFFFAOYSA-N
Smiles	CCOC(=O)N1CCC(CC1)Nc1c(N)cc(Cl)cc1
InChI	InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3

InChI Key

PPCPQDDCMQRJLS-UHFFFAOYSA-N

Smiles

CCOC(=O)N1CCC(CC1)Nc1c(N)cc(Cl)cc1

InChI

InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3

Property Name	Value
Molecular Formula	C14H20Cl1N3O2
Molecular Weight	297.12
AlogP	2.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	67.59
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H20Cl1N3O2

Molecular Weight

297.12

AlogP

2.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

67.59

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	53786-45-1
NORMAN SUSDAT
FDA SRS	UK7KX7K5VT
PubChem	104609
ChemSpider	94442.0

Resources

Reference

CAS NUMBER

53786-45-1

NORMAN SUSDAT

FDA SRS

UK7KX7K5VT

PubChem

104609

ChemSpider

94442.0

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

ETHYL 4-(2-AMINO-4-CHLOROANILINO)PIPERIDINE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References