2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide

C16H18N2O3 — CID 18575801

IUPAC2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1cccc2c(=O)n(CC)ccc12
InChIInChI=1S/C16H18N2O3/c1-3-9-17-15(19)11-21-14-7-5-6-13-12(14)8-10-18(4-2)16(13)20/h3,5-8,10H,1,4,9,11H2,2H3,(H,17,19)
InChIKeyBUKRJRBUIHDCMK-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.70
Rot. Bonds6

About 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide

2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide (PubChem CID 18575801) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
PubChem CID18575801
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1cccc2c(=O)n(CC)ccc12
InChIInChI=1S/C16H18N2O3/c1-3-9-17-15(19)11-21-14-7-5-6-13-12(14)8-10-18(4-2)16(13)20/h3,5-8,10H,1,4,9,11H2,2H3,(H,17,19)
InChIKeyBUKRJRBUIHDCMK-UHFFFAOYSA-N
XLogP1.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
CID 43985309
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7293148
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7293149
N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293257
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222
2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-propylacetamide
CID 7293336
N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293248
N-cyclopentyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293273
N-(5-chloro-2-methoxyphenyl)-2-(2-ethyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293166
N-cyclohexyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 43985294
N-[(2-chlorophenyl)methyl]-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293243

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide?
The IUPAC name of 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide (CID 18575801) is 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide?
The canonical SMILES for 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide is C=CCNC(=O)COc1cccc2c(=O)n(CC)ccc12.
What is the InChIKey of 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide?
The InChIKey is BUKRJRBUIHDCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-9-17-15(19)11-21-14-7-5-6-13-12(14)8-10-18(4-2)16(13)20/h3,5-8,10H,1,4,9,11H2,2H3,(H,17,19).
What are the key properties of 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide?
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide has a molecular weight of 286.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide is sourced from PubChem (CID 18575801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).