1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C21H30N2O2 — CID 20547686

IUPAC1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCCCCC1COC(CCc2cc(C)cc(C)c2)(Cn2ccnc2)O1
InChIInChI=1S/C21H30N2O2/c1-4-5-6-20-14-24-21(25-20,15-23-10-9-22-16-23)8-7-19-12-17(2)11-18(3)13-19/h9-13,16,20H,4-8,14-15H2,1-3H3
InChIKeyHYMHWYWXLATTFG-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.43
Rot. Bonds8

About 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20547686) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20547686
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCCCCC1COC(CCc2cc(C)cc(C)c2)(Cn2ccnc2)O1
InChIInChI=1S/C21H30N2O2/c1-4-5-6-20-14-24-21(25-20,15-23-10-9-22-16-23)8-7-19-12-17(2)11-18(3)13-19/h9-13,16,20H,4-8,14-15H2,1-3H3
InChIKeyHYMHWYWXLATTFG-UHFFFAOYSA-N
XLogP4.43
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
[(2S,4S)-2-[3-(3,5-dimethylphenyl)propyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54316457
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[2-[2-(3-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547726
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508029
1-[[4-propan-2-yl-2-[2-(2,4,6-trimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547688
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
1-[[2-[2-(4-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole;oxalic acid
CID 20547826
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508004
4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
CID 54082862

Frequently Asked Questions

What is the IUPAC name of 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20547686) is 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is CCCCC1COC(CCc2cc(C)cc(C)c2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is HYMHWYWXLATTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-6-20-14-24-21(25-20,15-23-10-9-22-16-23)8-7-19-12-17(2)11-18(3)13-19/h9-13,16,20H,4-8,14-15H2,1-3H3.
What are the key properties of 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 342.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-butyl-2-[2-(3,5-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20547686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).