2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide

C21H22N2O4 — CID 28816546

IUPAC2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
SMILESCC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)C(C)(C)O2
InChIInChI=1S/C21H22N2O4/c1-13-6-5-7-16(10-13)22-19(25)12-23-17-11-15(14(2)24)8-9-18(17)27-21(3,4)20(23)26/h5-11H,12H2,1-4H3,(H,22,25)
InChIKeyCLQTYELDLCBVJC-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.34
Rot. Bonds4

About 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide

2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide (PubChem CID 28816546) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
PubChem CID28816546
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
SMILESCC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)C(C)(C)O2
InChIInChI=1S/C21H22N2O4/c1-13-6-5-7-16(10-13)22-19(25)12-23-17-11-15(14(2)24)8-9-18(17)27-21(3,4)20(23)26/h5-11H,12H2,1-4H3,(H,22,25)
InChIKeyCLQTYELDLCBVJC-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222872
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 28816522
N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222997
2-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450928
2,2-dimethyl-3-oxo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223056
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide (CID 28816546) is 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide is CC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1)C(=O)C(C)(C)O2.
What is the InChIKey of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is CLQTYELDLCBVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-6-5-7-16(10-13)22-19(25)12-23-17-11-15(14(2)24)8-9-18(17)27-21(3,4)20(23)26/h5-11H,12H2,1-4H3,(H,22,25).
What are the key properties of 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide?
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 28816546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).