4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine

C23H29BrClNO — CID 12968882

IUPAC4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CCc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H29BrClNO/c1-17(2)27-21-7-8-22(24)20(16-21)15-18-9-12-26(13-10-18)14-11-19-5-3-4-6-23(19)25/h3-8,16-18H,9-15H2,1-2H3
InChIKeyWZNNQZQKGWGLJC-UHFFFAOYSA-N
MW450.85 g/mol
LogP6.39
Rot. Bonds7

About 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine

4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine (PubChem CID 12968882) has the molecular formula C23H29BrClNO and a molecular weight of 450.85 g/mol. Its IUPAC name is 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
PubChem CID12968882
Molecular FormulaC23H29BrClNO
Molecular Weight450.85 g/mol
Exact Mass449.11
IUPAC Name4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CCc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H29BrClNO/c1-17(2)27-21-7-8-22(24)20(16-21)15-18-9-12-26(13-10-18)14-11-19-5-3-4-6-23(19)25/h3-8,16-18H,9-15H2,1-2H3
InChIKeyWZNNQZQKGWGLJC-UHFFFAOYSA-N
XLogP6.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine (CID 12968882) is 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine is CC(C)Oc1ccc(Br)c(CC2CCN(CCc3ccccc3Cl)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine?
The InChIKey is WZNNQZQKGWGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrClNO/c1-17(2)27-21-7-8-22(24)20(16-21)15-18-9-12-26(13-10-18)14-11-19-5-3-4-6-23(19)25/h3-8,16-18H,9-15H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine?
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine has a molecular weight of 450.85 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine is sourced from PubChem (CID 12968882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).