2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C14H19NO3 — CID 82162170

IUPAC2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccccc2N(CCO)C1=O
InChIInChI=1S/C14H19NO3/c1-3-14(4-2)13(17)15(9-10-16)11-7-5-6-8-12(11)18-14/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyYFCNBHAIWOFGAF-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.96
Rot. Bonds4

About 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 82162170) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID82162170
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCCC1(CC)Oc2ccccc2N(CCO)C1=O
InChIInChI=1S/C14H19NO3/c1-3-14(4-2)13(17)15(9-10-16)11-7-5-6-8-12(11)18-14/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyYFCNBHAIWOFGAF-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162476
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474
4-[2-(dimethylamino)ethyl]-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162341
4-[2-(dimethylamino)ethyl]-2,2-diethyl-7-hydroxy-1,4-benzoxazin-3-one
CID 82162409
7-amino-4-(2,3-dihydroxypropyl)-2,2-diethyl-1,4-benzoxazin-3-one
CID 82162439
4-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338544
2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82162315
1-(2-hydroxyethyl)-3,3,4-trimethylindol-2-one
CID 22116112
2,2-diethyl-6-hydroxy-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82162333
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298
7-amino-4-[2-(2-aminoethoxy)ethyl]-2,2-diethyl-1,4-benzoxazin-3-one
CID 94777596
4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162660

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 82162170) is 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is CCC1(CC)Oc2ccccc2N(CCO)C1=O.
What is the InChIKey of 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is YFCNBHAIWOFGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(4-2)13(17)15(9-10-16)11-7-5-6-8-12(11)18-14/h5-8,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82162170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).