4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C27H28N2O4 — CID 3222980

IUPAC4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)C(C)(C)O2
InChIInChI=1S/C27H28N2O4/c1-17-10-11-18(2)20(14-17)16-29-22-15-19(12-13-24(22)33-27(3,4)26(29)31)25(30)28-21-8-6-7-9-23(21)32-5/h6-15H,16H2,1-5H3,(H,28,30)
InChIKeySBAYRYHIPZKLAH-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.27
Rot. Bonds5

About 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222980) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222980
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)C(C)(C)O2
InChIInChI=1S/C27H28N2O4/c1-17-10-11-18(2)20(14-17)16-29-22-15-19(12-13-24(22)33-27(3,4)26(29)31)25(30)28-21-8-6-7-9-23(21)32-5/h6-15H,16H2,1-5H3,(H,28,30)
InChIKeySBAYRYHIPZKLAH-UHFFFAOYSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
CID 1442318
N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442254
N-tert-butyl-4-[2-(2-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222891
benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222952
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-2,5-dimethylbenzamide
CID 9245041
N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222999
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223093
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-methoxyphenyl)benzamide
CID 53287919

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222980) is 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is COc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)C(C)(C)O2.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is SBAYRYHIPZKLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-10-11-18(2)20(14-17)16-29-22-15-19(12-13-24(22)33-27(3,4)26(29)31)25(30)28-21-8-6-7-9-23(21)32-5/h6-15H,16H2,1-5H3,(H,28,30).
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).