[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C21H33BN2O3 — CID 59392654

About [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 59392654) has the molecular formula C21H33BN2O3 and a molecular weight of 372.32 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• PubChem CID: 59392654
• Molecular Formula: C21H33BN2O3
• Molecular Weight: 372.32 g/mol
• Exact Mass: 372.26
• IUPAC Name: [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C21H33BN2O3/c1-15-14-16(22-26-20(2,3)21(4,5)27-22)8-9-18(15)19(25)24-12-10-17(11-13-24)23(6)7/h8-9,14,17H,10-13H2,1-7H3
• InChIKey: VWSASKMLBZCPAD-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.32
LogP ≤ 5	2.46
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-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 59392654) is [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(N(C)C)CC1.

What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

The InChIKey is VWSASKMLBZCPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O3/c1-15-14-16(22-26-20(2,3)21(4,5)27-22)8-9-18(15)19(25)24-12-10-17(11-13-24)23(6)7/h8-9,14,17H,10-13H2,1-7H3.

What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?

[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 372.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 59392654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).