4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one

C13H16N2O3 — CID 115234746

IUPAC4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)CNCc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H16N2O3/c1-9(16)6-14-7-10-3-4-12-11(5-10)15(2)13(17)8-18-12/h3-5,14H,6-8H2,1-2H3
InChIKeyWUPZDWDEANYBLM-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.72
Rot. Bonds4

About 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one

4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one (PubChem CID 115234746) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
PubChem CID115234746
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
SMILESCC(=O)CNCc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H16N2O3/c1-9(16)6-14-7-10-3-4-12-11(5-10)15(2)13(17)8-18-12/h3-5,14H,6-8H2,1-2H3
InChIKeyWUPZDWDEANYBLM-UHFFFAOYSA-N
XLogP0.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]ethanesulfonamide
CID 110783601
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402
phenyl N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]carbamate
CID 110783576
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
2-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783546
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
N-butan-2-yl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770380

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one (CID 115234746) is 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one is CC(=O)CNCc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one?
The InChIKey is WUPZDWDEANYBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)6-14-7-10-3-4-12-11(5-10)15(2)13(17)8-18-12/h3-5,14H,6-8H2,1-2H3.
What are the key properties of 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one?
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115234746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).