2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one

C14H19NO4 — CID 82154072

IUPAC2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2c(cc(CO)cc2OC)NC1=O
InChIInChI=1S/C14H19NO4/c1-4-14(5-2)13(17)15-10-6-9(8-16)7-11(18-3)12(10)19-14/h6-7,16H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyNDNGTGGAAFFWBV-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.08
Rot. Bonds4

About 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one

2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one (PubChem CID 82154072) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
PubChem CID82154072
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2c(cc(CO)cc2OC)NC1=O
InChIInChI=1S/C14H19NO4/c1-4-14(5-2)13(17)15-10-6-9(8-16)7-11(18-3)12(10)19-14/h6-7,16H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyNDNGTGGAAFFWBV-UHFFFAOYSA-N
XLogP2.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-6-(hydroxymethyl)-8-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 82154112
2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82155677
[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 54470355
6-(hydroxymethyl)-8-methoxy-1,4-dihydro-3,1-benzoxazin-2-one
CID 139777702
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82155674
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
7-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177377
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-pyrimidin-6-one
CID 107743816

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one (CID 82154072) is 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one is CCC1(CC)Oc2c(cc(CO)cc2OC)NC1=O.
What is the InChIKey of 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is NDNGTGGAAFFWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-14(5-2)13(17)15-10-6-9(8-16)7-11(18-3)12(10)19-14/h6-7,16H,4-5,8H2,1-3H3,(H,15,17).
What are the key properties of 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one?
2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-(hydroxymethyl)-8-methoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82154072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).