4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C27H27N3O4 — CID 3222935

IUPAC4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1)C(=O)C(C)(C)O2
InChIInChI=1S/C27H27N3O4/c1-17-9-8-10-18(2)24(17)29-25(32)19-13-14-22-21(15-19)30(26(33)27(3,4)34-22)16-23(31)28-20-11-6-5-7-12-20/h5-15H,16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeySWXXUFQJCODNAD-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.70
Rot. Bonds5

About 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222935) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222935
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1)C(=O)C(C)(C)O2
InChIInChI=1S/C27H27N3O4/c1-17-9-8-10-18(2)24(17)29-25(32)19-13-14-22-21(15-19)30(26(33)27(3,4)34-22)16-23(31)28-20-11-6-5-7-12-20/h5-15H,16H2,1-4H3,(H,28,31)(H,29,32)
InChIKeySWXXUFQJCODNAD-UHFFFAOYSA-N
XLogP4.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
4-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-3-oxo-N-phenyl-1,4-benzoxazine-6-carboxamide
CID 1442318
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
N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222872
N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222997
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
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-(2,6-diethylanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223055
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-[2,2-dimethyl-3-oxo-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450842
2-[2,2-dimethyl-3-oxo-6-(piperidine-1-carbonyl)-1,4-benzoxazin-4-yl]-N-(4-methylphenyl)acetamide
CID 1450820

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222935) is 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is Cc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1)C(=O)C(C)(C)O2.
What is the InChIKey of 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is SWXXUFQJCODNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-9-8-10-18(2)24(17)29-25(32)19-13-14-22-21(15-19)30(26(33)27(3,4)34-22)16-23(31)28-20-11-6-5-7-12-20/h5-15H,16H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).