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

C27H34N2 — CID 70683538

IUPAC1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine
SMILESc1ccc(C(c2ccc(N3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34N2/c1-2-4-23(5-3-1)26(27-17-20-14-21(18-27)16-22(15-20)19-27)24-6-8-25(9-7-24)29-12-10-28-11-13-29/h1-9,20-22,26,28H,10-19H2
InChIKeyHBXNTQUIWJGXNY-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.44
Rot. Bonds4

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

1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine (PubChem CID 70683538) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine
PubChem CID70683538
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine
SMILESc1ccc(C(c2ccc(N3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34N2/c1-2-4-23(5-3-1)26(27-17-20-14-21(18-27)16-22(15-20)19-27)24-6-8-25(9-7-24)29-12-10-28-11-13-29/h1-9,20-22,26,28H,10-19H2
InChIKeyHBXNTQUIWJGXNY-UHFFFAOYSA-N
XLogP5.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
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]piperazine?
The IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine (CID 70683538) is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine.
What is the SMILES notation for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine?
The canonical SMILES for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine is c1ccc(C(c2ccc(N3CCNCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine?
The InChIKey is HBXNTQUIWJGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2/c1-2-4-23(5-3-1)26(27-17-20-14-21(18-27)16-22(15-20)19-27)24-6-8-25(9-7-24)29-12-10-28-11-13-29/h1-9,20-22,26,28H,10-19H2.
What are the key properties of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine?
1-[4-[1-adamantyl(phenyl)methyl]phenyl]piperazine has a molecular weight of 386.58 g/mol, XLogP of 5.44, 4 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]piperazine is sourced from PubChem (CID 70683538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).