N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C23H26ClN3O4 — CID 3222872

IUPACN-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1)C(=O)C(C)(C)O2
InChIInChI=1S/C23H26ClN3O4/c1-22(2,3)26-20(29)14-9-10-18-17(11-14)27(21(30)23(4,5)31-18)13-19(28)25-16-8-6-7-15(24)12-16/h6-12H,13H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyCVJDRLRSKXTFES-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.01
Rot. Bonds4

About N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222872) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222872
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC NameN-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1)C(=O)C(C)(C)O2
InChIInChI=1S/C23H26ClN3O4/c1-22(2,3)26-20(29)14-9-10-18-17(11-14)27(21(30)23(4,5)31-18)13-19(28)25-16-8-6-7-15(24)12-16/h6-12H,13H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyCVJDRLRSKXTFES-UHFFFAOYSA-N
XLogP4.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222890
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
N-tert-butyl-4-[2-(2-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222891
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222997
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223093
N-tert-butyl-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3871133
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
N-(4-chlorophenyl)-2-[2,2-dimethyl-6-(4-methylpiperazine-1-carbonyl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450961
N-(4-chlorophenyl)-2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450926
4-[2-(2,6-diethylanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223055
N-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222948

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222872) is N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is CC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1)C(=O)C(C)(C)O2.
What is the InChIKey of N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is CVJDRLRSKXTFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-22(2,3)26-20(29)14-9-10-18-17(11-14)27(21(30)23(4,5)31-18)13-19(28)25-16-8-6-7-15(24)12-16/h6-12H,13H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).