3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane

C23H41BrN2O — CID 142914150

IUPAC3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane
SMILESCC.CC.CC.CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(CBr)cc1
InChIInChI=1S/C17H23BrN2O.3C2H6/c1-4-5-6-15-19-17(2,3)16(21)20(15)12-14-9-7-13(11-18)8-10-14;3*1-2/h7-10H,4-6,11-12H2,1-3H3;3*1-2H3
InChIKeyLWBKYVYAKHUFCB-UHFFFAOYSA-N
MW441.50 g/mol
LogP7.37
Rot. Bonds6

About 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane

3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane (PubChem CID 142914150) has the molecular formula C23H41BrN2O and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane.

Molecular Properties

Compound Name3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane
PubChem CID142914150
Molecular FormulaC23H41BrN2O
Molecular Weight441.50 g/mol
Exact Mass440.24
IUPAC Name3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane
SMILESCC.CC.CC.CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(CBr)cc1
InChIInChI=1S/C17H23BrN2O.3C2H6/c1-4-5-6-15-19-17(2,3)16(21)20(15)12-14-9-7-13(11-18)8-10-14;3*1-2/h7-10H,4-6,11-12H2,1-3H3;3*1-2H3
InChIKeyLWBKYVYAKHUFCB-UHFFFAOYSA-N
XLogP7.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-one
CID 67903159
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
ethyl 2-[3-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]benzoyl]phenoxy]-2-methylpropanoate
CID 59138262
ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate
CID 89299077
3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 71131058
2-amino-3-[(4-ethylphenyl)methyl]-5,5-dimethylimidazol-4-one
CID 145459681
3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 174349224
2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944672
2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
CID 24945355
5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 24945674
4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile
CID 138707130
5-[2-[4-[[(4S)-2-butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-triazol-3-one
CID 67856958

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane?
The IUPAC name of 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane (CID 142914150) is 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane.
What is the SMILES notation for 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane?
The canonical SMILES for 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane is CC.CC.CC.CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(CBr)cc1.
What is the InChIKey of 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane?
The InChIKey is LWBKYVYAKHUFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O.3C2H6/c1-4-5-6-15-19-17(2,3)16(21)20(15)12-14-9-7-13(11-18)8-10-14;3*1-2/h7-10H,4-6,11-12H2,1-3H3;3*1-2H3.
What are the key properties of 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane?
3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane has a molecular weight of 441.50 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane is sourced from PubChem (CID 142914150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).