2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide

C22H23ClN2O4 — CID 84562509

IUPAC2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C(C)O2
InChIInChI=1S/C22H23ClN2O4/c1-4-5-19(26)15-7-9-20-18(10-15)25(22(28)14(3)29-20)12-21(27)24-17-11-16(23)8-6-13(17)2/h6-11,14H,4-5,12H2,1-3H3,(H,24,27)
InChIKeyFPGGNXHMJPVBRW-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.38
Rot. Bonds6

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 84562509) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID84562509
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C(C)O2
InChIInChI=1S/C22H23ClN2O4/c1-4-5-19(26)15-7-9-20-18(10-15)25(22(28)14(3)29-20)12-21(27)24-17-11-16(23)8-6-13(17)2/h6-11,14H,4-5,12H2,1-3H3,(H,24,27)
InChIKeyFPGGNXHMJPVBRW-UHFFFAOYSA-N
XLogP4.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-(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-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
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-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
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-(4-methylpiperazin-1-yl)acetamide
CID 84566444
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-[4-(2-methylpropoxy)phenyl]acetamide
CID 84563089

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide (CID 84562509) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C(C)O2.
What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is FPGGNXHMJPVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-5-19(26)15-7-9-20-18(10-15)25(22(28)14(3)29-20)12-21(27)24-17-11-16(23)8-6-13(17)2/h6-11,14H,4-5,12H2,1-3H3,(H,24,27).
What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide?
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 414.89 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 84562509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).