1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine

C31H41N — CID 71454076

IUPAC1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine
SMILESc1ccc(C(c2ccc(CCCN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H41N/c1-3-9-28(10-4-1)30(31-21-25-18-26(22-31)20-27(19-25)23-31)29-13-11-24(12-14-29)8-7-17-32-15-5-2-6-16-32/h1,3-4,9-14,25-27,30H,2,5-8,15-23H2
InChIKeyREMBWHNPACHZFU-UHFFFAOYSA-N
MW427.68 g/mol
LogP7.45
Rot. Bonds7

About 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine

1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine (PubChem CID 71454076) has the molecular formula C31H41N and a molecular weight of 427.68 g/mol. Its IUPAC name is 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine
PubChem CID71454076
Molecular FormulaC31H41N
Molecular Weight427.68 g/mol
Exact Mass427.32
IUPAC Name1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine
SMILESc1ccc(C(c2ccc(CCCN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H41N/c1-3-9-28(10-4-1)30(31-21-25-18-26(22-31)20-27(19-25)23-31)29-13-11-24(12-14-29)8-7-17-32-15-5-2-6-16-32/h1,3-4,9-14,25-27,30H,2,5-8,15-23H2
InChIKeyREMBWHNPACHZFU-UHFFFAOYSA-N
XLogP7.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine?
The IUPAC name of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine (CID 71454076) is 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine?
The canonical SMILES for 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine is c1ccc(C(c2ccc(CCCN3CCCCC3)cc2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine?
The InChIKey is REMBWHNPACHZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N/c1-3-9-28(10-4-1)30(31-21-25-18-26(22-31)20-27(19-25)23-31)29-13-11-24(12-14-29)8-7-17-32-15-5-2-6-16-32/h1,3-4,9-14,25-27,30H,2,5-8,15-23H2.
What are the key properties of 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine?
1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine has a molecular weight of 427.68 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-adamantyl(phenyl)methyl]phenyl]propyl]piperidine is sourced from PubChem (CID 71454076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).