4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine

C28H31Br2NO — CID 10530839

IUPAC4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine
SMILESBrc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H31Br2NO/c29-26-10-6-24(7-11-26)28(25-8-12-27(30)13-9-25)32-21-17-23-15-19-31(20-16-23)18-14-22-4-2-1-3-5-22/h1-13,23,28H,14-21H2
InChIKeyBTLYKCQKSOTGNY-UHFFFAOYSA-N
MW557.37 g/mol
LogP7.66
Rot. Bonds9

About 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine

4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine (PubChem CID 10530839) has the molecular formula C28H31Br2NO and a molecular weight of 557.37 g/mol. Its IUPAC name is 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine
PubChem CID10530839
Molecular FormulaC28H31Br2NO
Molecular Weight557.37 g/mol
Exact Mass555.08
IUPAC Name4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine
SMILESBrc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H31Br2NO/c29-26-10-6-24(7-11-26)28(25-8-12-27(30)13-9-25)32-21-17-23-15-19-31(20-16-23)18-14-22-4-2-1-3-5-22/h1-13,23,28H,14-21H2
InChIKeyBTLYKCQKSOTGNY-UHFFFAOYSA-N
XLogP7.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.37
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine?
The IUPAC name of 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine (CID 10530839) is 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine.
What is the SMILES notation for 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine?
The canonical SMILES for 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine is Brc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine?
The InChIKey is BTLYKCQKSOTGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Br2NO/c29-26-10-6-24(7-11-26)28(25-8-12-27(30)13-9-25)32-21-17-23-15-19-31(20-16-23)18-14-22-4-2-1-3-5-22/h1-13,23,28H,14-21H2.
What are the key properties of 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine?
4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine has a molecular weight of 557.37 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(2-phenylethyl)piperidine is sourced from PubChem (CID 10530839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).