3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one

C18H25BrN2O — CID 59138105

IUPAC3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C18H25BrN2O/c1-4-7-8-16-20-18(5-2,6-3)17(22)21(16)13-14-9-11-15(19)12-10-14/h9-12H,4-8,13H2,1-3H3
InChIKeyYQCADLQVLQDYEA-UHFFFAOYSA-N
MW365.32 g/mol
LogP4.94
Rot. Bonds7

About 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one

3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one (PubChem CID 59138105) has the molecular formula C18H25BrN2O and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one
PubChem CID59138105
Molecular FormulaC18H25BrN2O
Molecular Weight365.32 g/mol
Exact Mass364.12
IUPAC Name3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C18H25BrN2O/c1-4-7-8-16-20-18(5-2,6-3)17(22)21(16)13-14-9-11-15(19)12-10-14/h9-12H,4-8,13H2,1-3H3
InChIKeyYQCADLQVLQDYEA-UHFFFAOYSA-N
XLogP4.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one (CID 59138105) is 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one is CCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one?
The InChIKey is YQCADLQVLQDYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O/c1-4-7-8-16-20-18(5-2,6-3)17(22)21(16)13-14-9-11-15(19)12-10-14/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one?
3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one has a molecular weight of 365.32 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-butyl-5,5-diethylimidazol-4-one is sourced from PubChem (CID 59138105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).