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

C29H37N — CID 71457597

IUPAC1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine
SMILESc1ccc(C(c2ccc(CN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H37N/c1-3-7-26(8-4-1)28(29-18-23-15-24(19-29)17-25(16-23)20-29)27-11-9-22(10-12-27)21-30-13-5-2-6-14-30/h1,3-4,7-12,23-25,28H,2,5-6,13-21H2
InChIKeyXBXXDZJXFLUDEL-UHFFFAOYSA-N
MW399.62 g/mol
LogP7.02
Rot. Bonds5

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

1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine (PubChem CID 71457597) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine
PubChem CID71457597
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC Name1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine
SMILESc1ccc(C(c2ccc(CN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H37N/c1-3-7-26(8-4-1)28(29-18-23-15-24(19-29)17-25(16-23)20-29)27-11-9-22(10-12-27)21-30-13-5-2-6-14-30/h1,3-4,7-12,23-25,28H,2,5-6,13-21H2
InChIKeyXBXXDZJXFLUDEL-UHFFFAOYSA-N
XLogP7.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine (CID 71457597) is 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine is c1ccc(C(c2ccc(CN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine?
The InChIKey is XBXXDZJXFLUDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N/c1-3-7-26(8-4-1)28(29-18-23-15-24(19-29)17-25(16-23)20-29)27-11-9-22(10-12-27)21-30-13-5-2-6-14-30/h1,3-4,7-12,23-25,28H,2,5-6,13-21H2.
What are the key properties of 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine?
1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine has a molecular weight of 399.62 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-adamantyl(phenyl)methyl]phenyl]methyl]piperidine is sourced from PubChem (CID 71457597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).