4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

C13H16N2O4 — CID 115140193

IUPAC4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCc1ccc2c(c1)N(C(=O)CO)C(=O)CO2
InChIInChI=1S/C13H16N2O4/c1-14-5-4-9-2-3-11-10(6-9)15(12(17)7-16)13(18)8-19-11/h2-3,6,14,16H,4-5,7-8H2,1H3
InChIKeyWZDUNRUAOHTVEH-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.31
Rot. Bonds4

About 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 115140193) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID115140193
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCc1ccc2c(c1)N(C(=O)CO)C(=O)CO2
InChIInChI=1S/C13H16N2O4/c1-14-5-4-9-2-3-11-10(6-9)15(12(17)7-16)13(18)8-19-11/h2-3,6,14,16H,4-5,7-8H2,1H3
InChIKeyWZDUNRUAOHTVEH-UHFFFAOYSA-N
XLogP-0.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
4-(azetidin-3-yl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 117040823
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000
4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
CID 115227035
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (CID 115140193) is 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is CNCCc1ccc2c(c1)N(C(=O)CO)C(=O)CO2.
What is the InChIKey of 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is WZDUNRUAOHTVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-14-5-4-9-2-3-11-10(6-9)15(12(17)7-16)13(18)8-19-11/h2-3,6,14,16H,4-5,7-8H2,1H3.
What are the key properties of 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 264.28 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115140193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).