3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole

C21H27BN2O2 — CID 156757144

IUPAC3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole
SMILESCCN1C2C=CC=CC2=NC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H27BN2O2/c1-6-24-18-10-8-7-9-17(18)23-19(24)15-11-13-16(14-12-15)22-25-20(2,3)21(4,5)26-22/h7-14,18-19H,6H2,1-5H3
InChIKeyONNXMCROUHYTDI-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.26
Rot. Bonds3

About 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole

3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole (PubChem CID 156757144) has the molecular formula C21H27BN2O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole.

Molecular Properties

Compound Name3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole
PubChem CID156757144
Molecular FormulaC21H27BN2O2
Molecular Weight350.27 g/mol
Exact Mass350.22
IUPAC Name3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole
SMILESCCN1C2C=CC=CC2=NC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H27BN2O2/c1-6-24-18-10-8-7-9-17(18)23-19(24)15-11-13-16(14-12-15)22-25-20(2,3)21(4,5)26-22/h7-14,18-19H,6H2,1-5H3
InChIKeyONNXMCROUHYTDI-UHFFFAOYSA-N
XLogP3.26
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole?
The IUPAC name of 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole (CID 156757144) is 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole.
What is the SMILES notation for 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole?
The canonical SMILES for 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole is CCN1C2C=CC=CC2=NC1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole?
The InChIKey is ONNXMCROUHYTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2O2/c1-6-24-18-10-8-7-9-17(18)23-19(24)15-11-13-16(14-12-15)22-25-20(2,3)21(4,5)26-22/h7-14,18-19H,6H2,1-5H3.
What are the key properties of 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole?
3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole has a molecular weight of 350.27 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3a-dihydrobenzimidazole is sourced from PubChem (CID 156757144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).