1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole

C21H30N2O2 — CID 20547577

IUPAC1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCCC(C(C)(C)C)O2)cc1
InChIInChI=1S/C21H30N2O2/c1-17-5-7-18(8-6-17)9-11-21(15-23-13-12-22-16-23)24-14-10-19(25-21)20(2,3)4/h5-8,12-13,16,19H,9-11,14-15H2,1-4H3
InChIKeyROAUREVLHDEFIN-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.37
Rot. Bonds5

About 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole

1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole (PubChem CID 20547577) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
PubChem CID20547577
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
SMILESCc1ccc(CCC2(Cn3ccnc3)OCCC(C(C)(C)C)O2)cc1
InChIInChI=1S/C21H30N2O2/c1-17-5-7-18(8-6-17)9-11-21(15-23-13-12-22-16-23)24-14-10-19(25-21)20(2,3)4/h5-8,12-13,16,19H,9-11,14-15H2,1-4H3
InChIKeyROAUREVLHDEFIN-UHFFFAOYSA-N
XLogP4.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508002
1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508004
1-[[2-[2-(2,4-dimethylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547780
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
1-[[(2R,4R)-4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11962103
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508103
1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20547713

Frequently Asked Questions

What is the IUPAC name of 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole (CID 20547577) is 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole is Cc1ccc(CCC2(Cn3ccnc3)OCCC(C(C)(C)C)O2)cc1.
What is the InChIKey of 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The InChIKey is ROAUREVLHDEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17-5-7-18(8-6-17)9-11-21(15-23-13-12-22-16-23)24-14-10-19(25-21)20(2,3)4/h5-8,12-13,16,19H,9-11,14-15H2,1-4H3.
What are the key properties of 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole has a molecular weight of 342.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole is sourced from PubChem (CID 20547577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).