tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate

C31H44BN3O5 — CID 169121182

About tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate

tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate (PubChem CID 169121182) has the molecular formula C31H44BN3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 169121182
• Molecular Formula: C31H44BN3O5
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.34
• IUPAC Name: tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate
• SMILES: CN(CCCn1c(CCOCc2ccccc2)nc2cccc(B3OC(C)(C)C(C)(C)O3)c21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H44BN3O5/c1-29(2,3)38-28(36)34(8)19-13-20-35-26(18-21-37-22-23-14-10-9-11-15-23)33-25-17-12-16-24(27(25)35)32-39-30(4,5)31(6,7)40-32/h9-12,14-17H,13,18-22H2,1-8H3
• InChIKey: BFTWMDAQJZQZDA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate (CID 169121182) is tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate is CN(CCCn1c(CCOCc2ccccc2)nc2cccc(B3OC(C)(C)C(C)(C)O3)c21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate?

The InChIKey is BFTWMDAQJZQZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44BN3O5/c1-29(2,3)38-28(36)34(8)19-13-20-35-26(18-21-37-22-23-14-10-9-11-15-23)33-25-17-12-16-24(27(25)35)32-39-30(4,5)31(6,7)40-32/h9-12,14-17H,13,18-22H2,1-8H3.

What are the key properties of tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate?

tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 549.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-[2-(2-phenylmethoxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 169121182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).