1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine

C22H28BrN3 — CID 162658126

IUPAC1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine
SMILESBrc1ccc(CN2CCN(C3CCC(c4ccccc4)CC3)CC2)cn1
InChIInChI=1S/C22H28BrN3/c23-22-11-6-18(16-24-22)17-25-12-14-26(15-13-25)21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-6,11,16,20-21H,7-10,12-15,17H2
InChIKeyZVKZIMHLZWXQQI-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.69
Rot. Bonds4

About 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine

1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine (PubChem CID 162658126) has the molecular formula C22H28BrN3 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine.

Molecular Properties

Compound Name1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine
PubChem CID162658126
Molecular FormulaC22H28BrN3
Molecular Weight414.39 g/mol
Exact Mass413.15
IUPAC Name1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine
SMILESBrc1ccc(CN2CCN(C3CCC(c4ccccc4)CC3)CC2)cn1
InChIInChI=1S/C22H28BrN3/c23-22-11-6-18(16-24-22)17-25-12-14-26(15-13-25)21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-6,11,16,20-21H,7-10,12-15,17H2
InChIKeyZVKZIMHLZWXQQI-UHFFFAOYSA-N
XLogP4.69
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
The IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine (CID 162658126) is 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine.
What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
The canonical SMILES for 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine is Brc1ccc(CN2CCN(C3CCC(c4ccccc4)CC3)CC2)cn1.
What is the InChIKey of 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
The InChIKey is ZVKZIMHLZWXQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3/c23-22-11-6-18(16-24-22)17-25-12-14-26(15-13-25)21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-6,11,16,20-21H,7-10,12-15,17H2.
What are the key properties of 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine has a molecular weight of 414.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine is sourced from PubChem (CID 162658126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).