2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one

C15H21NO4 — CID 82155714

IUPAC2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(CC)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H21NO4/c1-4-6-16-11-7-10(9-17)8-13(19-3)14(11)20-12(5-2)15(16)18/h7-8,12,17H,4-6,9H2,1-3H3
InChIKeyKUFWPWSBKLTCHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.10
Rot. Bonds5

About 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one

2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82155714) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
PubChem CID82155714
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(CC)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C15H21NO4/c1-4-6-16-11-7-10(9-17)8-13(19-3)14(11)20-12(5-2)15(16)18/h7-8,12,17H,4-6,9H2,1-3H3
InChIKeyKUFWPWSBKLTCHR-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155876
methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82155868
2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82156042
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82155753
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
methyl 2-ethyl-3-oxo-4-propyl-1,4-benzoxazine-7-carboxylate
CID 70261480
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
CID 82155631
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one (CID 82155714) is 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)C(CC)Oc2c(OC)cc(CO)cc21.
What is the InChIKey of 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is KUFWPWSBKLTCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-6-16-11-7-10(9-17)8-13(19-3)14(11)20-12(5-2)15(16)18/h7-8,12,17H,4-6,9H2,1-3H3.
What are the key properties of 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one?
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 279.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).