2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide

C17H22N2O5 — CID 84568995

IUPAC2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N(C)OC)C(=O)C(C)O2
InChIInChI=1S/C17H22N2O5/c1-5-6-14(20)12-7-8-15-13(9-12)19(17(22)11(2)24-15)10-16(21)18(3)23-4/h7-9,11H,5-6,10H2,1-4H3
InChIKeyNULDKCBGOMOQTP-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.80
Rot. Bonds6

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide (PubChem CID 84568995) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
PubChem CID84568995
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)N(C)OC)C(=O)C(C)O2
InChIInChI=1S/C17H22N2O5/c1-5-6-14(20)12-7-8-15-13(9-12)19(17(22)11(2)24-15)10-16(21)18(3)23-4/h7-9,11H,5-6,10H2,1-4H3
InChIKeyNULDKCBGOMOQTP-UHFFFAOYSA-N
XLogP1.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-butyl-N-ethylacetamide
CID 84568543
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N,N-bis(prop-2-enyl)acetamide
CID 84568556
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-6-butanoyl-2-methyl-1,4-benzoxazin-3-one
CID 84568566
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
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-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
6-butanoyl-2-methyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 84568575
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide?
The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide (CID 84568995) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)N(C)OC)C(=O)C(C)O2.
What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide?
The InChIKey is NULDKCBGOMOQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-5-6-14(20)12-7-8-15-13(9-12)19(17(22)11(2)24-15)10-16(21)18(3)23-4/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide?
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide has a molecular weight of 334.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 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-methoxy-N-methylacetamide is sourced from PubChem (CID 84568995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).