1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C30H46BBrN4O2 — CID 160638542

About 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 160638542) has the molecular formula C30H46BBrN4O2 and a molecular weight of 585.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• PubChem CID: 160638542
• Molecular Formula: C30H46BBrN4O2
• Molecular Weight: 585.44 g/mol
• Exact Mass: 584.29
• IUPAC Name: 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• SMILES: CCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CCN1CCN(c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C18H29BN2O2.C12H17BrN2/c1-6-20-11-13-21(14-12-20)16-9-7-15(8-10-16)19-22-17(2,3)18(4,5)23-19;1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h7-10H,6,11-14H2,1-5H3;3-6H,2,7-10H2,1H3
• InChIKey: RIWBTKWKJKJAGI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

The IUPAC name of 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 160638542) is 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

What is the SMILES notation for 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

The canonical SMILES for 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CCN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CCN1CCN(c2ccc(Br)cc2)CC1.

What is the InChIKey of 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

The InChIKey is RIWBTKWKJKJAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O2.C12H17BrN2/c1-6-20-11-13-21(14-12-20)16-9-7-15(8-10-16)19-22-17(2,3)18(4,5)23-19;1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h7-10H,6,11-14H2,1-5H3;3-6H,2,7-10H2,1H3.

What are the key properties of 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?

1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 585.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 160638542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).