2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one

C18H21N3O4 — CID 11602607

IUPAC2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCCCOC1Oc2ccc(C(=O)Cn3ccnc3)cc2N(C)C1=O
InChIInChI=1S/C18H21N3O4/c1-3-4-9-24-18-17(23)20(2)14-10-13(5-6-16(14)25-18)15(22)11-21-8-7-19-12-21/h5-8,10,12,18H,3-4,9,11H2,1-2H3
InChIKeyYVFKUQBDSQUHPP-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.26
Rot. Bonds7

About 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one

2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 11602607) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID11602607
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCCCOC1Oc2ccc(C(=O)Cn3ccnc3)cc2N(C)C1=O
InChIInChI=1S/C18H21N3O4/c1-3-4-9-24-18-17(23)20(2)14-10-13(5-6-16(14)25-18)15(22)11-21-8-7-19-12-21/h5-8,10,12,18H,3-4,9,11H2,1-2H3
InChIKeyYVFKUQBDSQUHPP-UHFFFAOYSA-N
XLogP2.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one (CID 11602607) is 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one is CCCCOC1Oc2ccc(C(=O)Cn3ccnc3)cc2N(C)C1=O.
What is the InChIKey of 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is YVFKUQBDSQUHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-4-9-24-18-17(23)20(2)14-10-13(5-6-16(14)25-18)15(22)11-21-8-7-19-12-21/h5-8,10,12,18H,3-4,9,11H2,1-2H3.
What are the key properties of 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one?
2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 343.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 11602607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).