EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80973309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80973309


InChI Key	MHXACMFKKGZLNW-UHFFFAOYSA-N
Smiles	NC=1C=CC=CC1NC2CCN(CC=3C=CC=CC3)CC2
InChI	InChI=1/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2

InChI Key

MHXACMFKKGZLNW-UHFFFAOYSA-N

Smiles

NC=1C=CC=CC1NC2CCN(CC=3C=CC=CC3)CC2

InChI

InChI=1/C18H23N3/c19-17-8-4-5-9-18(17)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2

Property Name	Value
Molecular Formula	C18H23N3
Molecular Weight	281.19
AlogP	3.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	41.29
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H23N3

Molecular Weight

281.19

AlogP

3.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

41.29

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	57718-47-5
NORMAN SUSDAT
PubChem	93779

Resources

Reference

CAS NUMBER

57718-47-5

NORMAN SUSDAT

PubChem

93779

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

N-[1-(PHENYLMETHYL)PIPERIDIN-4-YL]BENZENE-1,2-DIAMINE

Structure

Physicochemical Descriptors

Cross References