N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide

C34H50BBrN4O6 — CID 161119255

About N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide

N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide (PubChem CID 161119255) has the molecular formula C34H50BBrN4O6 and a molecular weight of 701.51 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
• PubChem CID: 161119255
• Molecular Formula: C34H50BBrN4O6
• Molecular Weight: 701.51 g/mol
• Exact Mass: 700.30
• IUPAC Name: N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
• SMILES: COCC(=O)NC1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.COCC(=O)NC1CCN(c2cccc(Br)c2)CC1
• InChI: InChI=1S/C20H31BN2O4.C14H19BrN2O2/c1-19(2)20(3,4)27-21(26-19)15-7-6-8-17(13-15)23-11-9-16(10-12-23)22-18(24)14-25-5;1-19-10-14(18)16-12-5-7-17(8-6-12)13-4-2-3-11(15)9-13/h6-8,13,16H,9-12,14H2,1-5H3,(H,22,24);2-4,9,12H,5-8,10H2,1H3,(H,16,18)
• InChIKey: UKSQLCLZLDBESO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide (CID 161119255) is N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide is COCC(=O)NC1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.COCC(=O)NC1CCN(c2cccc(Br)c2)CC1.

What is the InChIKey of N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

The InChIKey is UKSQLCLZLDBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O4.C14H19BrN2O2/c1-19(2)20(3,4)27-21(26-19)15-7-6-8-17(13-15)23-11-9-16(10-12-23)22-18(24)14-25-5;1-19-10-14(18)16-12-5-7-17(8-6-12)13-4-2-3-11(15)9-13/h6-8,13,16H,9-12,14H2,1-5H3,(H,22,24);2-4,9,12H,5-8,10H2,1H3,(H,16,18).

What are the key properties of N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide?

N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide has a molecular weight of 701.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 161119255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).