6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one

C14H20N2O4 — CID 82216203

IUPAC6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(O)CN(C)CCO)cc2NC1=O
InChIInChI=1S/C14H20N2O4/c1-9-14(19)15-11-7-10(3-4-13(11)20-9)12(18)8-16(2)5-6-17/h3-4,7,9,12,17-18H,5-6,8H2,1-2H3,(H,15,19)
InChIKeyXFOIVIBVOLAICP-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.36
Rot. Bonds5

About 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82216203) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82216203
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(O)CN(C)CCO)cc2NC1=O
InChIInChI=1S/C14H20N2O4/c1-9-14(19)15-11-7-10(3-4-13(11)20-9)12(18)8-16(2)5-6-17/h3-4,7,9,12,17-18H,5-6,8H2,1-2H3,(H,15,19)
InChIKeyXFOIVIBVOLAICP-UHFFFAOYSA-N
XLogP0.36
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(diethylamino)-1-hydroxyethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216201
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
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-[1-hydroxy-3-(3-methylpiperidin-1-yl)propyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 110830655
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 82216203) is 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(O)CN(C)CCO)cc2NC1=O.
What is the InChIKey of 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XFOIVIBVOLAICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-14(19)15-11-7-10(3-4-13(11)20-9)12(18)8-16(2)5-6-17/h3-4,7,9,12,17-18H,5-6,8H2,1-2H3,(H,15,19).
What are the key properties of 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 280.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82216203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).