5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one

C21H31N3O2 — CID 67459424

IUPAC5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)ccc1=O
InChIInChI=1S/C21H31N3O2/c1-15(2)24-13-17(6-7-19(24)25)18-14-23(20(22-18)21(3,4)5)12-16-8-10-26-11-9-16/h6-7,13-16H,8-12H2,1-5H3
InChIKeyRIASQYGJDGMAOM-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.02
Rot. Bonds4

About 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one

5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 67459424) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one
PubChem CID67459424
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)ccc1=O
InChIInChI=1S/C21H31N3O2/c1-15(2)24-13-17(6-7-19(24)25)18-14-23(20(22-18)21(3,4)5)12-16-8-10-26-11-9-16/h6-7,13-16H,8-12H2,1-5H3
InChIKeyRIASQYGJDGMAOM-UHFFFAOYSA-N
XLogP4.02
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one (CID 67459424) is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one is CC(C)n1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)ccc1=O.
What is the InChIKey of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is RIASQYGJDGMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15(2)24-13-17(6-7-19(24)25)18-14-23(20(22-18)21(3,4)5)12-16-8-10-26-11-9-16/h6-7,13-16H,8-12H2,1-5H3.
What are the key properties of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one?
5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 357.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 67459424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).