2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine

C20H23BrN2O2 — CID 22678575

IUPAC2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine
SMILESBrc1cccc(CN2CCC(CCc3cccc4c3OCO4)CC2)n1
InChIInChI=1S/C20H23BrN2O2/c21-19-6-2-4-17(22-19)13-23-11-9-15(10-12-23)7-8-16-3-1-5-18-20(16)25-14-24-18/h1-6,15H,7-14H2
InChIKeyWVUPPOJAUDOQLV-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.42
Rot. Bonds5

About 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine

2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine (PubChem CID 22678575) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine.

Molecular Properties

Compound Name2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine
PubChem CID22678575
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine
SMILESBrc1cccc(CN2CCC(CCc3cccc4c3OCO4)CC2)n1
InChIInChI=1S/C20H23BrN2O2/c21-19-6-2-4-17(22-19)13-23-11-9-15(10-12-23)7-8-16-3-1-5-18-20(16)25-14-24-18/h1-6,15H,7-14H2
InChIKeyWVUPPOJAUDOQLV-UHFFFAOYSA-N
XLogP4.42
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine?
The IUPAC name of 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine (CID 22678575) is 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine.
What is the SMILES notation for 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine?
The canonical SMILES for 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine is Brc1cccc(CN2CCC(CCc3cccc4c3OCO4)CC2)n1.
What is the InChIKey of 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine?
The InChIKey is WVUPPOJAUDOQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c21-19-6-2-4-17(22-19)13-23-11-9-15(10-12-23)7-8-16-3-1-5-18-20(16)25-14-24-18/h1-6,15H,7-14H2.
What are the key properties of 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine?
2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine has a molecular weight of 403.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-6-bromopyridine is sourced from PubChem (CID 22678575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).