6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one

C13H16N2O3 — CID 116940571

IUPAC6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)CC(N)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-7(16)5-10(14)9-3-4-12-11(6-9)15-13(17)8(2)18-12/h3-4,6,8,10H,5,14H2,1-2H3,(H,15,17)
InChIKeyZOFDXFAFOWRPEL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.38
Rot. Bonds3

About 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116940571) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116940571
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)CC(N)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H16N2O3/c1-7(16)5-10(14)9-3-4-12-11(6-9)15-13(17)8(2)18-12/h3-4,6,8,10H,5,14H2,1-2H3,(H,15,17)
InChIKeyZOFDXFAFOWRPEL-UHFFFAOYSA-N
XLogP1.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713
6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255173
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 116940571) is 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC(=O)CC(N)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZOFDXFAFOWRPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(16)5-10(14)9-3-4-12-11(6-9)15-13(17)8(2)18-12/h3-4,6,8,10H,5,14H2,1-2H3,(H,15,17).
What are the key properties of 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116940571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).