5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one

C20H24N2O4 — CID 45483810

IUPAC5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C20H24N2O4/c1-20(2,10-13-6-4-3-5-7-13)21-11-16(24)14-8-9-15(23)18-19(14)26-12-17(25)22-18/h3-9,16,21,23-24H,10-12H2,1-2H3,(H,22,25)
InChIKeyBQXRBRILGVDRAQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.37
Rot. Bonds6

About 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 45483810) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID45483810
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C20H24N2O4/c1-20(2,10-13-6-4-3-5-7-13)21-11-16(24)14-8-9-15(23)18-19(14)26-12-17(25)22-18/h3-9,16,21,23-24H,10-12H2,1-2H3,(H,22,25)
InChIKeyBQXRBRILGVDRAQ-UHFFFAOYSA-N
XLogP2.37
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 45483810) is 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BQXRBRILGVDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,10-13-6-4-3-5-7-13)21-11-16(24)14-8-9-15(23)18-19(14)26-12-17(25)22-18/h3-9,16,21,23-24H,10-12H2,1-2H3,(H,22,25).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 356.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45483810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).