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

C33H44N2 — CID 70696149

IUPAC1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine
SMILESc1ccc(C(c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H44N2/c1-3-7-28(8-4-1)32(33-22-25-19-26(23-33)21-27(20-25)24-33)29-11-13-31(14-12-29)35-17-15-34(16-18-35)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,25-27,30,32H,2,5-6,9-10,15-24H2
InChIKeyMBKZYAWDLFDILI-UHFFFAOYSA-N
MW468.73 g/mol
LogP7.49
Rot. Bonds5

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

1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine (PubChem CID 70696149) has the molecular formula C33H44N2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine
PubChem CID70696149
Molecular FormulaC33H44N2
Molecular Weight468.73 g/mol
Exact Mass468.35
IUPAC Name1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine
SMILESc1ccc(C(c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H44N2/c1-3-7-28(8-4-1)32(33-22-25-19-26(23-33)21-27(20-25)24-33)29-11-13-31(14-12-29)35-17-15-34(16-18-35)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,25-27,30,32H,2,5-6,9-10,15-24H2
InChIKeyMBKZYAWDLFDILI-UHFFFAOYSA-N
XLogP7.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 57.49
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-cyclohexylpiperazine?
The IUPAC name of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine (CID 70696149) is 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine is c1ccc(C(c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine?
The InChIKey is MBKZYAWDLFDILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2/c1-3-7-28(8-4-1)32(33-22-25-19-26(23-33)21-27(20-25)24-33)29-11-13-31(14-12-29)35-17-15-34(16-18-35)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,25-27,30,32H,2,5-6,9-10,15-24H2.
What are the key properties of 1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine?
1-[4-[1-adamantyl(phenyl)methyl]phenyl]-4-cyclohexylpiperazine has a molecular weight of 468.73 g/mol, XLogP of 7.49, 5 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-cyclohexylpiperazine is sourced from PubChem (CID 70696149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).