1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C18H25BN2O3 — CID 59276241

IUPAC1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC1(C)OB(c2ccc3c(c2)ncn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-9-15-14(11-13)20-12-21(15)16-7-5-6-10-22-16/h8-9,11-12,16H,5-7,10H2,1-4H3
InChIKeyJBHDISPQXCBZAY-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.03
Rot. Bonds2

About 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 59276241) has the molecular formula C18H25BN2O3 and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID59276241
Molecular FormulaC18H25BN2O3
Molecular Weight328.22 g/mol
Exact Mass328.20
IUPAC Name1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC1(C)OB(c2ccc3c(c2)ncn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-9-15-14(11-13)20-12-21(15)16-7-5-6-10-22-16/h8-9,11-12,16H,5-7,10H2,1-4H3
InChIKeyJBHDISPQXCBZAY-UHFFFAOYSA-N
XLogP3.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-(oxan-2-yl)benzimidazole
CID 141364724
5-bromo-6-methyl-1-(oxan-2-yl)benzimidazole
CID 71272225
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
CID 153382045
(2,4-difluorophenyl)boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole;propanoyl chloride
CID 159128592
1-(oxan-2-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 171465867
3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 169231053
5-bromo-1-phenylbenzimidazole;1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 161340109
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
CID 158976029
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
4-methoxy-1-(oxan-2-yl)benzimidazole-5-carbaldehyde
CID 86694690

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 59276241) is 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CC1(C)OB(c2ccc3c(c2)ncn3C2CCCCO2)OC1(C)C.
What is the InChIKey of 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is JBHDISPQXCBZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)13-8-9-15-14(11-13)20-12-21(15)16-7-5-6-10-22-16/h8-9,11-12,16H,5-7,10H2,1-4H3.
What are the key properties of 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 328.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 59276241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).