4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

C29H42BNO3 — CID 140909132

About 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine

4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (PubChem CID 140909132) has the molecular formula C29H42BNO3 and a molecular weight of 463.47 g/mol. Its IUPAC name is 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

Molecular Properties

• Compound Name: 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
• PubChem CID: 140909132
• Molecular Formula: C29H42BNO3
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.33
• IUPAC Name: 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
• SMILES: CCOCC1(CCc2ccccc2)CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
• InChI: InChI=1S/C29H42BNO3/c1-6-32-23-29(17-16-24-10-8-7-9-11-24)18-20-31(21-19-29)22-25-12-14-26(15-13-25)30-33-27(2,3)28(4,5)34-30/h7-15H,6,16-23H2,1-5H3
• InChIKey: YLYPHDORMMHBDC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The IUPAC name of 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine (CID 140909132) is 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine.

What is the SMILES notation for 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The canonical SMILES for 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is CCOCC1(CCc2ccccc2)CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.

What is the InChIKey of 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

The InChIKey is YLYPHDORMMHBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BNO3/c1-6-32-23-29(17-16-24-10-8-7-9-11-24)18-20-31(21-19-29)22-25-12-14-26(15-13-25)30-33-27(2,3)28(4,5)34-30/h7-15H,6,16-23H2,1-5H3.

What are the key properties of 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine?

4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine has a molecular weight of 463.47 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine is sourced from PubChem (CID 140909132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).