2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

C18H25BN2O2 — CID 58449522

IUPAC2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2ccc3nc(C4CCCC4)[nH]c3c2)OC1(C)C
InChIInChI=1S/C18H25BN2O2/c1-17(2)18(3,4)23-19(22-17)13-9-10-14-15(11-13)21-16(20-14)12-7-5-6-8-12/h9-12H,5-8H2,1-4H3,(H,20,21)
InChIKeyUHEHZXSWHJQJEW-UHFFFAOYSA-N
MW312.22 g/mol
LogP3.52
Rot. Bonds2

About 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (PubChem CID 58449522) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
PubChem CID58449522
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2ccc3nc(C4CCCC4)[nH]c3c2)OC1(C)C
InChIInChI=1S/C18H25BN2O2/c1-17(2)18(3,4)23-19(22-17)13-9-10-14-15(11-13)21-16(20-14)12-7-5-6-8-12/h9-12H,5-8H2,1-4H3,(H,20,21)
InChIKeyUHEHZXSWHJQJEW-UHFFFAOYSA-N
XLogP3.52
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-difluoropyrrolidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 144634298
tert-butyl (2S)-2-methyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate
CID 145154603
[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
CID 71236180
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate
CID 78002094
ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane
CID 144594053
tert-butyl (2S)-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611198
2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982254
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
2-cyclooctyl-3H-benzimidazole-5-carbonitrile
CID 79004189
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole-2-carboxylate
CID 91598495

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The IUPAC name of 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (CID 58449522) is 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The canonical SMILES for 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is CC1(C)OB(c2ccc3nc(C4CCCC4)[nH]c3c2)OC1(C)C.
What is the InChIKey of 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The InChIKey is UHEHZXSWHJQJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-17(2)18(3,4)23-19(22-17)13-9-10-14-15(11-13)21-16(20-14)12-7-5-6-8-12/h9-12H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole has a molecular weight of 312.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 58449522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).