EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ITI8Z5QC5C
EPA CompTox	DTXSID20170097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ITI8Z5QC5C

EPA CompTox

DTXSID20170097


InChI Key	YKESGDAJVLVZAA-UHFFFAOYSA-N
Smiles	NC(=O)C1(CCN(Cc2ccccc2)CC1)N1CCCCC1
InChI	InChI=1S/C18H27N3O/c19-17(22)18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,19,22)

InChI Key

YKESGDAJVLVZAA-UHFFFAOYSA-N

Smiles

NC(=O)C1(CCN(Cc2ccccc2)CC1)N1CCCCC1

InChI

InChI=1S/C18H27N3O/c19-17(22)18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,19,22)

Property Name	Value
Molecular Formula	C18H27N3O1
Molecular Weight	301.22
AlogP	3.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	50.56
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H27N3O1

Molecular Weight

301.22

AlogP

3.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

50.56

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1762-50-1
NORMAN SUSDAT
FDA SRS	ITI8Z5QC5C
PubChem	74480
ChemSpider	67065.0

Resources

Reference

CAS NUMBER

1762-50-1

NORMAN SUSDAT

FDA SRS

ITI8Z5QC5C

PubChem

74480

ChemSpider

67065.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1'-(PHENYLMETHYL)-(1,4'-BIPIPERIDINE)-4'-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References