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

C22H22N2O4 — CID 7293257

IUPACN-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
SMILESC=CCn1ccc2c(OCC(=O)Nc3ccccc3OCC)cccc2c1=O
InChIInChI=1S/C22H22N2O4/c1-3-13-24-14-12-16-17(22(24)26)8-7-11-19(16)28-15-21(25)23-18-9-5-6-10-20(18)27-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,25)
InChIKeyKNUXETBKLQITRA-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.60
Rot. Bonds8

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

N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide (PubChem CID 7293257) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
PubChem CID7293257
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
SMILESC=CCn1ccc2c(OCC(=O)Nc3ccccc3OCC)cccc2c1=O
InChIInChI=1S/C22H22N2O4/c1-3-13-24-14-12-16-17(22(24)26)8-7-11-19(16)28-15-21(25)23-18-9-5-6-10-20(18)27-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,25)
InChIKeyKNUXETBKLQITRA-UHFFFAOYSA-N
XLogP3.60
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293248
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-(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
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
N-(2-ethoxyphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 78768376
N-(5-chloro-2-methoxyphenyl)-2-(2-ethyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293166
2-(2,6-dimethylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 834898
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide (CID 7293257) is N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide is C=CCn1ccc2c(OCC(=O)Nc3ccccc3OCC)cccc2c1=O.
What is the InChIKey of N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
The InChIKey is KNUXETBKLQITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-13-24-14-12-16-17(22(24)26)8-7-11-19(16)28-15-21(25)23-18-9-5-6-10-20(18)27-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,25).
What are the key properties of N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide?
N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide has a molecular weight of 378.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide is sourced from PubChem (CID 7293257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).