6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one

C16H21NO3 — CID 82019477

IUPAC6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CCC)C(=O)C(C)O2
InChIInChI=1S/C16H21NO3/c1-4-6-14(18)12-7-8-15-13(10-12)17(9-5-2)16(19)11(3)20-15/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBHAULPXCMMBKDG-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.19
Rot. Bonds5

About 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one

6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82019477) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID82019477
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCC(=O)c1ccc2c(c1)N(CCC)C(=O)C(C)O2
InChIInChI=1S/C16H21NO3/c1-4-6-14(18)12-7-8-15-13(10-12)17(9-5-2)16(19)11(3)20-15/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBHAULPXCMMBKDG-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
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-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
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
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-(2-ethyl-6-methylphenyl)acetamide
CID 84563052

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one (CID 82019477) is 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one is CCCC(=O)c1ccc2c(c1)N(CCC)C(=O)C(C)O2.
What is the InChIKey of 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is BHAULPXCMMBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-6-14(18)12-7-8-15-13(10-12)17(9-5-2)16(19)11(3)20-15/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one?
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 275.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82019477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).