1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole

C21H30N2O2 — CID 20548075

IUPAC1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
SMILESCCC1(CC)COC(CCc2cccc(C)c2)(Cn2ccnc2)OC1
InChIInChI=1S/C21H30N2O2/c1-4-20(5-2)15-24-21(25-16-20,14-23-12-11-22-17-23)10-9-19-8-6-7-18(3)13-19/h6-8,11-13,17H,4-5,9-10,14-16H2,1-3H3
InChIKeyOPCNQWZVGHCMTN-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.37
Rot. Bonds7

About 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole

1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole (PubChem CID 20548075) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
PubChem CID20548075
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
SMILESCCC1(CC)COC(CCc2cccc(C)c2)(Cn2ccnc2)OC1
InChIInChI=1S/C21H30N2O2/c1-4-20(5-2)15-24-21(25-16-20,14-23-12-11-22-17-23)10-9-19-8-6-7-18(3)13-19/h6-8,11-13,17H,4-5,9-10,14-16H2,1-3H3
InChIKeyOPCNQWZVGHCMTN-UHFFFAOYSA-N
XLogP4.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20547713
1-[[2-[2-(4-tert-butylphenyl)ethyl]-5,5-diethyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547988
1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547952
1-[[5,5-diethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20547519
1-[[5,5-dipropyl-2-[2-(2,3,5,6-tetramethylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20548070
1-[[4,5,5-trimethyl-2-(2-phenylethyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547813
1-[[2-[(3-methoxyphenyl)methyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547944
1-[[2-[2-(3-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547726
1-[[5,5-dimethyl-2-(3-phenylpropyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547857
1-[[2-[2-(2,4-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547780
1-[2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-2-yl]ethyl]imidazole
CID 20547788
1-[[(2R,4R)-4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11962103

Frequently Asked Questions

What is the IUPAC name of 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole (CID 20548075) is 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole is CCC1(CC)COC(CCc2cccc(C)c2)(Cn2ccnc2)OC1.
What is the InChIKey of 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The InChIKey is OPCNQWZVGHCMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-20(5-2)15-24-21(25-16-20,14-23-12-11-22-17-23)10-9-19-8-6-7-18(3)13-19/h6-8,11-13,17H,4-5,9-10,14-16H2,1-3H3.
What are the key properties of 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole has a molecular weight of 342.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole is sourced from PubChem (CID 20548075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).