2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide

C25H30N2O5 — CID 84563089

IUPAC2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OCC(C)C)cc1)C(=O)C(C)O2
InChIInChI=1S/C25H30N2O5/c1-5-6-22(28)18-7-12-23-21(13-18)27(25(30)17(4)32-23)14-24(29)26-19-8-10-20(11-9-19)31-15-16(2)3/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,26,29)
InChIKeyHZMSXXODBFBCCP-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.46
Rot. Bonds9

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide (PubChem CID 84563089) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
PubChem CID84563089
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OCC(C)C)cc1)C(=O)C(C)O2
InChIInChI=1S/C25H30N2O5/c1-5-6-22(28)18-7-12-23-21(13-18)27(25(30)17(4)32-23)14-24(29)26-19-8-10-20(11-9-19)31-15-16(2)3/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,26,29)
InChIKeyHZMSXXODBFBCCP-UHFFFAOYSA-N
XLogP4.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-chlorophenyl)acetamide
CID 84563095
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 84563120
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 84563133
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 84562509
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 84562275
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide (CID 84563089) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide.
What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OCC(C)C)cc1)C(=O)C(C)O2.
What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The InChIKey is HZMSXXODBFBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-5-6-22(28)18-7-12-23-21(13-18)27(25(30)17(4)32-23)14-24(29)26-19-8-10-20(11-9-19)31-15-16(2)3/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,26,29).
What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide has a molecular weight of 438.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide is sourced from PubChem (CID 84563089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).