EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X952WB8VYL
EPA CompTox	DTXSID10205024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X952WB8VYL

EPA CompTox

DTXSID10205024


InChI Key	YSCNEKGZQWJYEE-UHFFFAOYSA-N
Smiles	COc1cc(C)c(NC(=O)C2(CCCCCC2)C(C)C)cc1
InChI	InChI=1S/C19H29NO2/c1-14(2)19(11-7-5-6-8-12-19)18(21)20-17-10-9-16(22-4)13-15(17)3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,20,21)

InChI Key

YSCNEKGZQWJYEE-UHFFFAOYSA-N

Smiles

COc1cc(C)c(NC(=O)C2(CCCCCC2)C(C)C)cc1

InChI

InChI=1S/C19H29NO2/c1-14(2)19(11-7-5-6-8-12-19)18(21)20-17-10-9-16(22-4)13-15(17)3/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,20,21)

Property Name	Value
Molecular Formula	C19H29N1O2
Molecular Weight	303.22
AlogP	4.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H29N1O2

Molecular Weight

303.22

AlogP

4.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.33

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	56471-69-3
NORMAN SUSDAT
FDA SRS	X952WB8VYL
PubChem	91884
ChemSpider	82967.0

Resources

Reference

CAS NUMBER

56471-69-3

NORMAN SUSDAT

FDA SRS

X952WB8VYL

PubChem

91884

ChemSpider

82967.0

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-(ISOPROPYL)-N-(4-METHOXY-2-METHYLPHENYL)CYCLOHEPTANECARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References