4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine

C28H37NO2 — CID 127027489

IUPAC4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
SMILESc1ccc(CC2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIInChI=1S/C28H37NO2/c1-4-10-23(11-5-1)20-24-16-18-29(19-17-24)21-27-22-30-28(31-27,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-2,4-7,10-13,24,26-27H,3,8-9,14-22H2/t27-,28-/m1/s1
InChIKeyUYTAEJUXLDFEPH-VSGBNLITSA-N
MW419.61 g/mol
LogP5.79
Rot. Bonds6

About 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine

4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine (PubChem CID 127027489) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
PubChem CID127027489
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
SMILESc1ccc(CC2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIInChI=1S/C28H37NO2/c1-4-10-23(11-5-1)20-24-16-18-29(19-17-24)21-27-22-30-28(31-27,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-2,4-7,10-13,24,26-27H,3,8-9,14-22H2/t27-,28-/m1/s1
InChIKeyUYTAEJUXLDFEPH-VSGBNLITSA-N
XLogP5.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine?
The IUPAC name of 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine (CID 127027489) is 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine is c1ccc(CC2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine?
The InChIKey is UYTAEJUXLDFEPH-VSGBNLITSA-N. The full InChI is InChI=1S/C28H37NO2/c1-4-10-23(11-5-1)20-24-16-18-29(19-17-24)21-27-22-30-28(31-27,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-2,4-7,10-13,24,26-27H,3,8-9,14-22H2/t27-,28-/m1/s1.
What are the key properties of 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine?
4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine has a molecular weight of 419.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine is sourced from PubChem (CID 127027489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).