6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C21H26N2O4 — CID 46232769

IUPAC6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-18(25)16-8-15(24)9-17-20(16)27-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)
InChIKeyIPPHWQIXUDIHFZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.68
Rot. Bonds6

About 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46232769) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID46232769
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccccc1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-18(25)16-8-15(24)9-17-20(16)27-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)
InChIKeyIPPHWQIXUDIHFZ-UHFFFAOYSA-N
XLogP2.68
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 46232769) is 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is Cc1ccccc1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2.
What is the InChIKey of 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IPPHWQIXUDIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-18(25)16-8-15(24)9-17-20(16)27-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26).
What are the key properties of 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 370.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46232769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).