2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one

C18H23N3O3 — CID 15955643

IUPAC2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCCCC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O
InChIInChI=1S/C18H23N3O3/c1-3-4-5-17-18(23)20(2)14-10-13(6-7-16(14)24-17)15(22)11-21-9-8-19-12-21/h6-10,12,15,17,22H,3-5,11H2,1-2H3
InChIKeyINBAERDBJQHCOV-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.53
Rot. Bonds6

About 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one

2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 15955643) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID15955643
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCCCC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O
InChIInChI=1S/C18H23N3O3/c1-3-4-5-17-18(23)20(2)14-10-13(6-7-16(14)24-17)15(22)11-21-9-8-19-12-21/h6-10,12,15,17,22H,3-5,11H2,1-2H3
InChIKeyINBAERDBJQHCOV-UHFFFAOYSA-N
XLogP2.53
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 155518642
2-butoxy-6-(2-imidazol-1-ylacetyl)-4-methyl-1,4-benzoxazin-3-one
CID 11602607
6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
1-(4-chloro-3-fluorophenyl)-2-imidazol-1-ylethanol
CID 156700970
1-[3-[(E)-but-2-en-2-yl]phenyl]-2-imidazol-1-ylethanol
CID 166313639
2-(2-aminoethyl)-6-bromo-4-methyl-1,4-benzoxazin-3-one
CID 82233839
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
CID 71135700
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
2-imidazol-1-yl-1-(2,3,4,5,6-pentamethylphenyl)ethanol
CID 3057018
1-(2,6-dichlorophenyl)-2-imidazol-1-ylethanol
CID 12760610
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one (CID 15955643) is 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one is CCCCC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O.
What is the InChIKey of 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is INBAERDBJQHCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-4-5-17-18(23)20(2)14-10-13(6-7-16(14)24-17)15(22)11-21-9-8-19-12-21/h6-10,12,15,17,22H,3-5,11H2,1-2H3.
What are the key properties of 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one?
2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 329.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 15955643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).