1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol

C40H52BBrN6O4 — CID 157367969

About 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol

1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol (PubChem CID 157367969) has the molecular formula C40H52BBrN6O4 and a molecular weight of 771.61 g/mol. Its IUPAC name is 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol
• PubChem CID: 157367969
• Molecular Formula: C40H52BBrN6O4
• Molecular Weight: 771.61 g/mol
• Exact Mass: 770.33
• IUPAC Name: 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol
• SMILES: CC(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cn1.CC(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1
• InChI: InChI=1S/C23H32BN3O3.C17H20BrN3O/c1-17(28)21-11-10-20(16-25-21)27-14-12-26(13-15-27)19-8-6-18(7-9-19)24-29-22(2,3)23(4,5)30-24;1-13(22)17-7-6-16(12-19-17)21-10-8-20(9-11-21)15-4-2-14(18)3-5-15/h6-11,16-17,28H,12-15H2,1-5H3;2-7,12-13,22H,8-11H2,1H3
• InChIKey: BJKKUYBUUYDVKA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 97.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol (CID 157367969) is 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol.

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

The canonical SMILES for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol is CC(O)c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cn1.CC(O)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1.

What is the InChIKey of 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol?

The InChIKey is BJKKUYBUUYDVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BN3O3.C17H20BrN3O/c1-17(28)21-11-10-20(16-25-21)27-14-12-26(13-15-27)19-8-6-18(7-9-19)24-29-22(2,3)23(4,5)30-24;1-13(22)17-7-6-16(12-19-17)21-10-8-20(9-11-21)15-4-2-14(18)3-5-15/h6-11,16-17,28H,12-15H2,1-5H3;2-7,12-13,22H,8-11H2,1H3.

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

1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol has a molecular weight of 771.61 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol;1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethanol is sourced from PubChem (CID 157367969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).