N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide

C21H20N2O3 — CID 7293248

IUPACN-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
SMILESC=CCn1ccc2c(OCC(=O)Nc3ccccc3C)cccc2c1=O
InChIInChI=1S/C21H20N2O3/c1-3-12-23-13-11-16-17(21(23)25)8-6-10-19(16)26-14-20(24)22-18-9-5-4-7-15(18)2/h3-11,13H,1,12,14H2,2H3,(H,22,24)
InChIKeyZWQKYGXLEJCIIJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.51
Rot. Bonds6

About N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide

N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide (PubChem CID 7293248) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
PubChem CID7293248
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
SMILESC=CCn1ccc2c(OCC(=O)Nc3ccccc3C)cccc2c1=O
InChIInChI=1S/C21H20N2O3/c1-3-12-23-13-11-16-17(21(23)25)8-6-10-19(16)26-14-20(24)22-18-9-5-4-7-15(18)2/h3-11,13H,1,12,14H2,2H3,(H,22,24)
InChIKeyZWQKYGXLEJCIIJ-UHFFFAOYSA-N
XLogP3.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.51
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

N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293257
N-(2,4-dimethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293259
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
CID 43985309
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
CID 43985301
N-cyclopentyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293273
N-cyclohexyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 43985294
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
CID 18575801
5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one
CID 43985578
ethyl 2-[2-[2-(2-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4141083
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
N-(5-chloro-2-methoxyphenyl)-2-(2-ethyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293166
2-(2-methyl-1-oxoisoquinolin-5-yl)oxy-N-phenylacetamide
CID 7293077

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
The IUPAC name of N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide (CID 7293248) is N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
The canonical SMILES for N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide is C=CCn1ccc2c(OCC(=O)Nc3ccccc3C)cccc2c1=O.
What is the InChIKey of N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
The InChIKey is ZWQKYGXLEJCIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-12-23-13-11-16-17(21(23)25)8-6-10-19(16)26-14-20(24)22-18-9-5-4-7-15(18)2/h3-11,13H,1,12,14H2,2H3,(H,22,24).
What are the key properties of N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide has a molecular weight of 348.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide is sourced from PubChem (CID 7293248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).