4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine

C22H28BrNO2 — CID 134145252

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)cc1
InChIInChI=1S/C22H28BrNO2/c1-25-20-5-3-17(4-6-20)9-12-24-13-10-18(11-14-24)15-19-16-21(26-2)7-8-22(19)23/h3-8,16,18H,9-15H2,1-2H3
InChIKeyJZMJEIJWBRTMLR-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.96
Rot. Bonds7

About 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine

4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine (PubChem CID 134145252) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
PubChem CID134145252
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)cc1
InChIInChI=1S/C22H28BrNO2/c1-25-20-5-3-17(4-6-20)9-12-24-13-10-18(11-14-24)15-19-16-21(26-2)7-8-22(19)23/h3-8,16,18H,9-15H2,1-2H3
InChIKeyJZMJEIJWBRTMLR-UHFFFAOYSA-N
XLogP4.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine (CID 134145252) is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine is COc1ccc(CCN2CCC(Cc3cc(OC)ccc3Br)CC2)cc1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The InChIKey is JZMJEIJWBRTMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-25-20-5-3-17(4-6-20)9-12-24-13-10-18(11-14-24)15-19-16-21(26-2)7-8-22(19)23/h3-8,16,18H,9-15H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine has a molecular weight of 418.38 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine is sourced from PubChem (CID 134145252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).