2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine

C28H36N4O2 — CID 162670445

IUPAC2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine
SMILESCOc1ccc(-c2ccccc2N2CCN(CCC(C)(C)CCOc3cnccn3)CC2)cc1
InChIInChI=1S/C28H36N4O2/c1-28(2,13-21-34-27-22-29-14-15-30-27)12-16-31-17-19-32(20-18-31)26-7-5-4-6-25(26)23-8-10-24(33-3)11-9-23/h4-11,14-15,22H,12-13,16-21H2,1-3H3
InChIKeyZSQFVQUFTALTNL-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.16
Rot. Bonds10

About 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine

2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine (PubChem CID 162670445) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine.

Molecular Properties

Compound Name2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine
PubChem CID162670445
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine
SMILESCOc1ccc(-c2ccccc2N2CCN(CCC(C)(C)CCOc3cnccn3)CC2)cc1
InChIInChI=1S/C28H36N4O2/c1-28(2,13-21-34-27-22-29-14-15-30-27)12-16-31-17-19-32(20-18-31)26-7-5-4-6-25(26)23-8-10-24(33-3)11-9-23/h4-11,14-15,22H,12-13,16-21H2,1-3H3
InChIKeyZSQFVQUFTALTNL-UHFFFAOYSA-N
XLogP5.16
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine?
The IUPAC name of 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine (CID 162670445) is 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine.
What is the SMILES notation for 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine?
The canonical SMILES for 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine is COc1ccc(-c2ccccc2N2CCN(CCC(C)(C)CCOc3cnccn3)CC2)cc1.
What is the InChIKey of 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine?
The InChIKey is ZSQFVQUFTALTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-28(2,13-21-34-27-22-29-14-15-30-27)12-16-31-17-19-32(20-18-31)26-7-5-4-6-25(26)23-8-10-24(33-3)11-9-23/h4-11,14-15,22H,12-13,16-21H2,1-3H3.
What are the key properties of 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine?
2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine has a molecular weight of 460.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3,3-dimethylpentoxy]pyrazine is sourced from PubChem (CID 162670445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).