N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide

C26H24N2O3 — CID 166875630

IUPACN-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H24N2O3/c1-16-8-7-9-17(2)25(16)31-24-13-12-19(27-18(3)29)14-22(24)23-15-28(4)26(30)21-11-6-5-10-20(21)23/h5-15H,1-4H3,(H,27,29)
InChIKeyZDKMYQBRGGVDQY-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.57
Rot. Bonds4

About N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide

N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide (PubChem CID 166875630) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
PubChem CID166875630
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC NameN-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H24N2O3/c1-16-8-7-9-17(2)25(16)31-24-13-12-19(27-18(3)29)14-22(24)23-15-28(4)26(30)21-11-6-5-10-20(21)23/h5-15H,1-4H3,(H,27,29)
InChIKeyZDKMYQBRGGVDQY-UHFFFAOYSA-N
XLogP5.57
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
2-methyl-4-(2-methylphenyl)isoquinolin-1-one
CID 10377377
N-[4-(2,6-dimethylphenoxy)-3-(7-ethyl-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide;N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-7-(2-methylprop-2-enyl)-1-oxoisoquinolin-4-yl]phenyl]prop-2-enamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]ethenesulfonamide;N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide;N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-(N,2,6-trimethylanilino)phenyl]prop-2-enamide
CID 163892059
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
CID 146575494
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
CID 146575659
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]acetamide
CID 146525084
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide?
The IUPAC name of N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide (CID 166875630) is N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide is CC(=O)Nc1ccc(Oc2c(C)cccc2C)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide?
The InChIKey is ZDKMYQBRGGVDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-16-8-7-9-17(2)25(16)31-24-13-12-19(27-18(3)29)14-22(24)23-15-28(4)26(30)21-11-6-5-10-20(21)23/h5-15H,1-4H3,(H,27,29).
What are the key properties of N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide?
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide is sourced from PubChem (CID 166875630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).