2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one

C22H34N2O5 — CID 142049158

IUPAC2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one
SMILESCCC(CC)(CCOC(CC)(CC)COc1nc2cccc(C)c2c(=O)o1)ON
InChIInChI=1S/C22H34N2O5/c1-6-21(7-2,29-23)13-14-27-22(8-3,9-4)15-26-20-24-17-12-10-11-16(5)18(17)19(25)28-20/h10-12H,6-9,13-15,23H2,1-5H3
InChIKeyYGZAESOPWWTJHD-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.29
Rot. Bonds12

About 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one

2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 142049158) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one
PubChem CID142049158
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one
SMILESCCC(CC)(CCOC(CC)(CC)COc1nc2cccc(C)c2c(=O)o1)ON
InChIInChI=1S/C22H34N2O5/c1-6-21(7-2,29-23)13-14-27-22(8-3,9-4)15-26-20-24-17-12-10-11-16(5)18(17)19(25)28-20/h10-12H,6-9,13-15,23H2,1-5H3
InChIKeyYGZAESOPWWTJHD-UHFFFAOYSA-N
XLogP4.29
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one (CID 142049158) is 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one is CCC(CC)(CCOC(CC)(CC)COc1nc2cccc(C)c2c(=O)o1)ON.
What is the InChIKey of 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is YGZAESOPWWTJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-6-21(7-2,29-23)13-14-27-22(8-3,9-4)15-26-20-24-17-12-10-11-16(5)18(17)19(25)28-20/h10-12H,6-9,13-15,23H2,1-5H3.
What are the key properties of 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one?
2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 406.52 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminooxy-3-ethylpentoxy)-2-ethylbutoxy]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 142049158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).