3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one

C24H28BrN3O3 — CID 70512358

IUPAC3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)ccc2n1C1CCN(CC2(Cc3ccccc3)COCCO2)CC1
InChIInChI=1S/C24H28BrN3O3/c25-19-6-7-22-21(14-19)26-23(29)28(22)20-8-10-27(11-9-20)16-24(17-30-12-13-31-24)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,26,29)
InChIKeyUQQILNQZSSZDJV-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.76
Rot. Bonds5

About 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one

3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one (PubChem CID 70512358) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one
PubChem CID70512358
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)ccc2n1C1CCN(CC2(Cc3ccccc3)COCCO2)CC1
InChIInChI=1S/C24H28BrN3O3/c25-19-6-7-22-21(14-19)26-23(29)28(22)20-8-10-27(11-9-20)16-24(17-30-12-13-31-24)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,26,29)
InChIKeyUQQILNQZSSZDJV-UHFFFAOYSA-N
XLogP3.76
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 56983879
6-fluoro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57303494
6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57105046
3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57269199
6-bromo-3-[1-[(2R)-2-methyl-4-naphthalen-2-yl-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 158668176
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
N-[1-[4-(5-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]cyclopropanecarboxamide;ethane
CID 144647327
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881365
3-[1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968472
6-bromo-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117207172
1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one (CID 70512358) is 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one is O=c1[nH]c2cc(Br)ccc2n1C1CCN(CC2(Cc3ccccc3)COCCO2)CC1.
What is the InChIKey of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one?
The InChIKey is UQQILNQZSSZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c25-19-6-7-22-21(14-19)26-23(29)28(22)20-8-10-27(11-9-20)16-24(17-30-12-13-31-24)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,26,29).
What are the key properties of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one?
3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one has a molecular weight of 486.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one is sourced from PubChem (CID 70512358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).