1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one

C22H33BN2O4 — CID 164578962

About 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one

1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one (PubChem CID 164578962) has the molecular formula C22H33BN2O4 and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one
• PubChem CID: 164578962
• Molecular Formula: C22H33BN2O4
• Molecular Weight: 400.33 g/mol
• Exact Mass: 400.25
• IUPAC Name: 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one
• SMILES: CC1(C)OB(c2ccc(CN3CCN(CC4CCOCC4)C3=O)cc2)OC1(C)C
• InChI: InChI=1S/C22H33BN2O4/c1-21(2)22(3,4)29-23(28-21)19-7-5-17(6-8-19)15-24-11-12-25(20(24)26)16-18-9-13-27-14-10-18/h5-8,18H,9-16H2,1-4H3
• InChIKey: AQVJBOCVKPQXRZ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 51.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.33
LogP ≤ 5	2.65
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 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one?

The IUPAC name of 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one (CID 164578962) is 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one.

What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one?

The canonical SMILES for 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one is CC1(C)OB(c2ccc(CN3CCN(CC4CCOCC4)C3=O)cc2)OC1(C)C.

What is the InChIKey of 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one?

The InChIKey is AQVJBOCVKPQXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BN2O4/c1-21(2)22(3,4)29-23(28-21)19-7-5-17(6-8-19)15-24-11-12-25(20(24)26)16-18-9-13-27-14-10-18/h5-8,18H,9-16H2,1-4H3.

What are the key properties of 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one?

1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one has a molecular weight of 400.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 164578962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).