1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine

C28H36N2 — CID 25005670

IUPAC1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C28H36N2/c1-29-11-13-30(14-12-29)26-9-7-25(8-10-26)27(24-5-3-2-4-6-24)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-10,21-23,27H,11-20H2,1H3
InChIKeyZLOIGSNUNDZINZ-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.79
Rot. Bonds4

About 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine

1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine (PubChem CID 25005670) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine
PubChem CID25005670
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C28H36N2/c1-29-11-13-30(14-12-29)26-9-7-25(8-10-26)27(24-5-3-2-4-6-24)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-10,21-23,27H,11-20H2,1H3
InChIKeyZLOIGSNUNDZINZ-UHFFFAOYSA-N
XLogP5.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine (CID 25005670) is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(C(c3ccccc3)C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine?
The InChIKey is ZLOIGSNUNDZINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-29-11-13-30(14-12-29)26-9-7-25(8-10-26)27(24-5-3-2-4-6-24)28-18-21-15-22(19-28)17-23(16-21)20-28/h2-10,21-23,27H,11-20H2,1H3.
What are the key properties of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine?
1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine has a molecular weight of 400.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 25005670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).