3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole

C21H23BrN2O — CID 10092326

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole
SMILESBrc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H23BrN2O/c22-18-7-8-19-20(23-25-21(19)14-18)9-6-16-10-12-24(13-11-16)15-17-4-2-1-3-5-17/h1-5,7-8,14,16H,6,9-13,15H2
InChIKeySVVHWFKGOPNOLR-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.44
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole (PubChem CID 10092326) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole
PubChem CID10092326
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole
SMILESBrc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H23BrN2O/c22-18-7-8-19-20(23-25-21(19)14-18)9-6-16-10-12-24(13-11-16)15-17-4-2-1-3-5-17/h1-5,7-8,14,16H,6,9-13,15H2
InChIKeySVVHWFKGOPNOLR-UHFFFAOYSA-N
XLogP5.44
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole (CID 10092326) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole is Brc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole?
The InChIKey is SVVHWFKGOPNOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c22-18-7-8-19-20(23-25-21(19)14-18)9-6-16-10-12-24(13-11-16)15-17-4-2-1-3-5-17/h1-5,7-8,14,16H,6,9-13,15H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole has a molecular weight of 399.33 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-1,2-benzoxazole is sourced from PubChem (CID 10092326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).