1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole

C17H23BN2O2 — CID 122393773

IUPAC1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole
SMILESCn1c([C@@H]2C[C@@H]2B2OC(C)(C)C(C)(C)O2)nc2ccccc21
InChIInChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)12-10-11(12)15-19-13-8-6-7-9-14(13)20(15)5/h6-9,11-12H,10H2,1-5H3/t11-,12+/m1/s1
InChIKeyBEDJGGHZMVBSGW-NEPJUHHUSA-N
MW298.19 g/mol
LogP3.52
Rot. Bonds2

About 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole

1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole (PubChem CID 122393773) has the molecular formula C17H23BN2O2 and a molecular weight of 298.19 g/mol. Its IUPAC name is 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole
PubChem CID122393773
Molecular FormulaC17H23BN2O2
Molecular Weight298.19 g/mol
Exact Mass298.19
IUPAC Name1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole
SMILESCn1c([C@@H]2C[C@@H]2B2OC(C)(C)C(C)(C)O2)nc2ccccc21
InChIInChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)12-10-11(12)15-19-13-8-6-7-9-14(13)20(15)5/h6-9,11-12H,10H2,1-5H3/t11-,12+/m1/s1
InChIKeyBEDJGGHZMVBSGW-NEPJUHHUSA-N
XLogP3.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylbenzimidazol-2-yl)cyclopropane-1-carboxylic acid
CID 60792986
2,3,3-trimethyl-4-(1-methylbenzimidazol-2-yl)cyclohexan-1-amine
CID 102628107
2,2-dimethyl-6-(1-methylbenzimidazol-2-yl)morpholine
CID 65102327
5-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-amine
CID 171490605
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 123164452
2-methyl-6-(1-methylbenzimidazol-2-yl)-2-(2-methylpropyl)morpholine
CID 66178753
[2-methoxy-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]hydrazine
CID 118423207
[2-methoxy-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]hydrazine
CID 90166372
1-methyl-2-[1-[3-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propyl]pyrrolidin-2-yl]benzimidazole
CID 167934115
2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2,3-dimethyl-4-pyridinyl]cyclopropyl]-1-methylbenzimidazole
CID 123716868
[2-cyclopropyl-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]hydrazine
CID 90166375
3-(1-methylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 43325770

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole?
The IUPAC name of 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole (CID 122393773) is 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole is Cn1c([C@@H]2C[C@@H]2B2OC(C)(C)C(C)(C)O2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole?
The InChIKey is BEDJGGHZMVBSGW-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)12-10-11(12)15-19-13-8-6-7-9-14(13)20(15)5/h6-9,11-12H,10H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole?
1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole has a molecular weight of 298.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole is sourced from PubChem (CID 122393773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).