4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine

C23H28BrNO3 — CID 134154831

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
SMILESCOc1ccc(Br)c(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H28BrNO3/c1-26-20-3-4-21(24)19(16-20)14-18-7-10-25(11-8-18)9-6-17-2-5-22-23(15-17)28-13-12-27-22/h2-5,15-16,18H,6-14H2,1H3
InChIKeyOGFYNEDIZZZYDS-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.73
Rot. Bonds6

About 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine

4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine (PubChem CID 134154831) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
PubChem CID134154831
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine
SMILESCOc1ccc(Br)c(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H28BrNO3/c1-26-20-3-4-21(24)19(16-20)14-18-7-10-25(11-8-18)9-6-17-2-5-22-23(15-17)28-13-12-27-22/h2-5,15-16,18H,6-14H2,1H3
InChIKeyOGFYNEDIZZZYDS-UHFFFAOYSA-N
XLogP4.73
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine (CID 134154831) is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine is COc1ccc(Br)c(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine?
The InChIKey is OGFYNEDIZZZYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-26-20-3-4-21(24)19(16-20)14-18-7-10-25(11-8-18)9-6-17-2-5-22-23(15-17)28-13-12-27-22/h2-5,15-16,18H,6-14H2,1H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine?
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine has a molecular weight of 446.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine is sourced from PubChem (CID 134154831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).