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

C28H36N2 — CID 71452273

IUPAC1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine
SMILESc1ccc(C(c2ccc(CN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H36N2/c1-2-4-25(5-3-1)27(28-17-22-14-23(18-28)16-24(15-22)19-28)26-8-6-21(7-9-26)20-30-12-10-29-11-13-30/h1-9,22-24,27,29H,10-20H2
InChIKeyMQTVNZPDZXPNCY-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.44
Rot. Bonds5

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

1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine (PubChem CID 71452273) 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]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine
PubChem CID71452273
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine
SMILESc1ccc(C(c2ccc(CN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H36N2/c1-2-4-25(5-3-1)27(28-17-22-14-23(18-28)16-24(15-22)19-28)26-8-6-21(7-9-26)20-30-12-10-29-11-13-30/h1-9,22-24,27,29H,10-20H2
InChIKeyMQTVNZPDZXPNCY-UHFFFAOYSA-N
XLogP5.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine (CID 71452273) is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine is c1ccc(C(c2ccc(CN3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine?
The InChIKey is MQTVNZPDZXPNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2/c1-2-4-25(5-3-1)27(28-17-22-14-23(18-28)16-24(15-22)19-28)26-8-6-21(7-9-26)20-30-12-10-29-11-13-30/h1-9,22-24,27,29H,10-20H2.
What are the key properties of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine?
1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine has a molecular weight of 400.61 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperazine is sourced from PubChem (CID 71452273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).