4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide

C26H33N3O4 — CID 3223093

IUPAC4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)C(C)(C)O2
InChIInChI=1S/C26H33N3O4/c1-8-25(4,5)28-23(31)18-12-13-21-20(14-18)29(24(32)26(6,7)33-21)15-22(30)27-19-11-9-10-16(2)17(19)3/h9-14H,8,15H2,1-7H3,(H,27,30)(H,28,31)
InChIKeyUWANYAJYGLDLSE-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.36
Rot. Bonds6

About 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide

4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3223093) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3223093
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)C(C)(C)O2
InChIInChI=1S/C26H33N3O4/c1-8-25(4,5)28-23(31)18-12-13-21-20(14-18)29(24(32)26(6,7)33-21)15-22(30)27-19-11-9-10-16(2)17(19)3/h9-14H,8,15H2,1-7H3,(H,27,30)(H,28,31)
InChIKeyUWANYAJYGLDLSE-UHFFFAOYSA-N
XLogP4.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3223093) is 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide is CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)C(C)(C)O2.
What is the InChIKey of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is UWANYAJYGLDLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-8-25(4,5)28-23(31)18-12-13-21-20(14-18)29(24(32)26(6,7)33-21)15-22(30)27-19-11-9-10-16(2)17(19)3/h9-14H,8,15H2,1-7H3,(H,27,30)(H,28,31).
What are the key properties of 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).