7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one

C14H20N2O4 — CID 90672834

IUPAC7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one
SMILESCC(C)NCC(O)COc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H20N2O4/c1-9(2)15-6-10(17)7-19-11-3-4-12-13(5-11)20-8-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18)
InChIKeyZUPURPXCUIPEPP-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.76
Rot. Bonds6

About 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one

7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 90672834) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one
PubChem CID90672834
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one
SMILESCC(C)NCC(O)COc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H20N2O4/c1-9(2)15-6-10(17)7-19-11-3-4-12-13(5-11)20-8-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18)
InChIKeyZUPURPXCUIPEPP-UHFFFAOYSA-N
XLogP0.76
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one (CID 90672834) is 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one is CC(C)NCC(O)COc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZUPURPXCUIPEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(2)15-6-10(17)7-19-11-3-4-12-13(5-11)20-8-14(18)16-12/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18).
What are the key properties of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one?
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 280.32 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90672834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).