2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide

C20H28N2O4 — CID 28816413

IUPAC2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)CCC)cc21
InChIInChI=1S/C20H28N2O4/c1-5-7-11-21-18(24)13-22-15-12-14(16(23)8-6-2)9-10-17(15)26-20(3,4)19(22)25/h9-10,12H,5-8,11,13H2,1-4H3,(H,21,24)
InChIKeyMXHWEWOGENCACR-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.09
Rot. Bonds8

About 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide

2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide (PubChem CID 28816413) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide
PubChem CID28816413
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)CCC)cc21
InChIInChI=1S/C20H28N2O4/c1-5-7-11-21-18(24)13-22-15-12-14(16(23)8-6-2)9-10-17(15)26-20(3,4)19(22)25/h9-10,12H,5-8,11,13H2,1-4H3,(H,21,24)
InChIKeyMXHWEWOGENCACR-UHFFFAOYSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(6-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 93211790
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28816416
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
4-[2-(tert-butylamino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223073
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
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
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
4-[2-(2,6-diethylanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223055

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide?
The IUPAC name of 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide (CID 28816413) is 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide.
What is the SMILES notation for 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide?
The canonical SMILES for 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide is CCCCNC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)CCC)cc21.
What is the InChIKey of 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide?
The InChIKey is MXHWEWOGENCACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-5-7-11-21-18(24)13-22-15-12-14(16(23)8-6-2)9-10-17(15)26-20(3,4)19(22)25/h9-10,12H,5-8,11,13H2,1-4H3,(H,21,24).
What are the key properties of 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide?
2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide has a molecular weight of 360.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide is sourced from PubChem (CID 28816413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).