6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one

C13H16N2O3 — CID 82498658

IUPAC6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCNCC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-3-14-7-11(16)9-4-5-12-10(6-9)15-13(17)8(2)18-12/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)
InChIKeyMLYCDAAMKMDOBG-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.20
Rot. Bonds4

About 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82498658) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82498658
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCNCC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-3-14-7-11(16)9-4-5-12-10(6-9)15-13(17)8(2)18-12/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)
InChIKeyMLYCDAAMKMDOBG-UHFFFAOYSA-N
XLogP1.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
CID 82347021
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide
CID 110683012
6-(3-bromobenzoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43340877
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124

Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 82498658) is 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one is CCNCC(=O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MLYCDAAMKMDOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-14-7-11(16)9-4-5-12-10(6-9)15-13(17)8(2)18-12/h4-6,8,14H,3,7H2,1-2H3,(H,15,17).
What are the key properties of 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82498658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).