1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole

C20H27BrN2O2 — CID 20547488

IUPAC1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole
SMILESCCC1(CC)COC(CCn2ccnc2)(Cc2ccc(Br)cc2)OC1
InChIInChI=1S/C20H27BrN2O2/c1-3-19(4-2)14-24-20(25-15-19,9-11-23-12-10-22-16-23)13-17-5-7-18(21)8-6-17/h5-8,10,12,16H,3-4,9,11,13-15H2,1-2H3
InChIKeyCHVRLPSKAUUSGK-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.83
Rot. Bonds7

About 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole

1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole (PubChem CID 20547488) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole
PubChem CID20547488
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole
SMILESCCC1(CC)COC(CCn2ccnc2)(Cc2ccc(Br)cc2)OC1
InChIInChI=1S/C20H27BrN2O2/c1-3-19(4-2)14-24-20(25-15-19,9-11-23-12-10-22-16-23)13-17-5-7-18(21)8-6-17/h5-8,10,12,16H,3-4,9,11,13-15H2,1-2H3
InChIKeyCHVRLPSKAUUSGK-UHFFFAOYSA-N
XLogP4.83
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[5,5-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20548074
1-[2-[2-[(4-methylphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547874
1-[2-[2-[(4-butoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxan-2-yl]ethyl]imidazole
CID 20548022
1-[2-[2-[(4-methoxyphenyl)methyl]-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547846
1-[2-(2-benzyl-1,3-dioxan-2-yl)ethyl]imidazole
CID 20547993
1-[2-[2-[(3-methoxyphenyl)methyl]-5,5-dipropyl-1,3-dioxan-2-yl]ethyl]imidazole
CID 20547884
1-[[2-[2-(4-tert-butylphenyl)ethyl]-5,5-diethyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547988
1-[2-[2-[(4-bromophenyl)methyl]-4-methyl-1,3-dithiolan-2-yl]ethyl]imidazole
CID 20518486
1-[2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-2-yl]ethyl]imidazole
CID 20547788
1-[2-[2-[(4-tert-butylphenyl)methyl]-4-methyl-1,3-dioxolan-2-yl]ethyl]imidazole
CID 20547546
1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20548075
1-[[5,5-diethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20547519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole?
The IUPAC name of 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole (CID 20547488) is 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole.
What is the SMILES notation for 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole?
The canonical SMILES for 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole is CCC1(CC)COC(CCn2ccnc2)(Cc2ccc(Br)cc2)OC1.
What is the InChIKey of 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole?
The InChIKey is CHVRLPSKAUUSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-3-19(4-2)14-24-20(25-15-19,9-11-23-12-10-22-16-23)13-17-5-7-18(21)8-6-17/h5-8,10,12,16H,3-4,9,11,13-15H2,1-2H3.
What are the key properties of 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole?
1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole has a molecular weight of 407.35 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-bromophenyl)methyl]-5,5-diethyl-1,3-dioxan-2-yl]ethyl]imidazole is sourced from PubChem (CID 20547488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).