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

C17H22N2O2 — CID 20547713

IUPAC1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
SMILESCc1cccc(CCC2(Cn3ccnc3)OCCCO2)c1
InChIInChI=1S/C17H22N2O2/c1-15-4-2-5-16(12-15)6-7-17(20-10-3-11-21-17)13-19-9-8-18-14-19/h2,4-5,8-9,12,14H,3,6-7,10-11,13H2,1H3
InChIKeyAVBYAXCPRJKEMO-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.96
Rot. Bonds5

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

1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole (PubChem CID 20547713) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
PubChem CID20547713
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
SMILESCc1cccc(CCC2(Cn3ccnc3)OCCCO2)c1
InChIInChI=1S/C17H22N2O2/c1-15-4-2-5-16(12-15)6-7-17(20-10-3-11-21-17)13-19-9-8-18-14-19/h2,4-5,8-9,12,14H,3,6-7,10-11,13H2,1H3
InChIKeyAVBYAXCPRJKEMO-UHFFFAOYSA-N
XLogP2.96
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20548075
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-[[2-[2-(3-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547726
1-[2-[2-[(4-methylphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547874
1-[[(2R,4R)-4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11962103
1-[[2-[2-(3-chlorophenyl)ethyl]-4-propan-2-yl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20548031
1-[[4-tert-butyl-2-[2-(4-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20547577
1-[(2-benzyl-1,3-dioxolan-2-yl)methyl]imidazole;hydrobromide
CID 20547508
1-[2-(2-benzyl-1,3-dioxan-2-yl)ethyl]imidazole
CID 20547993
1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547952
1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide
CID 20547996

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole (CID 20547713) is 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole is Cc1cccc(CCC2(Cn3ccnc3)OCCCO2)c1.
What is the InChIKey of 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
The InChIKey is AVBYAXCPRJKEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-15-4-2-5-16(12-15)6-7-17(20-10-3-11-21-17)13-19-9-8-18-14-19/h2,4-5,8-9,12,14H,3,6-7,10-11,13H2,1H3.
What are the key properties of 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole?
1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole has a molecular weight of 286.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole is sourced from PubChem (CID 20547713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).