1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine

C21H33NO2 — CID 3628072

IUPAC1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCC(C)(C)c1ccc(CCC2OCC(CN3CCCCC3)O2)cc1
InChIInChI=1S/C21H33NO2/c1-21(2,3)18-10-7-17(8-11-18)9-12-20-23-16-19(24-20)15-22-13-5-4-6-14-22/h7-8,10-11,19-20H,4-6,9,12-16H2,1-3H3
InChIKeyVVQPTNXUXFFVHA-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.14
Rot. Bonds5

About 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine

1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine (PubChem CID 3628072) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine
PubChem CID3628072
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCC(C)(C)c1ccc(CCC2OCC(CN3CCCCC3)O2)cc1
InChIInChI=1S/C21H33NO2/c1-21(2,3)18-10-7-17(8-11-18)9-12-20-23-16-19(24-20)15-22-13-5-4-6-14-22/h7-8,10-11,19-20H,4-6,9,12-16H2,1-3H3
InChIKeyVVQPTNXUXFFVHA-UHFFFAOYSA-N
XLogP4.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine?
The IUPAC name of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine (CID 3628072) is 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine.
What is the SMILES notation for 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine?
The canonical SMILES for 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine is CC(C)(C)c1ccc(CCC2OCC(CN3CCCCC3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine?
The InChIKey is VVQPTNXUXFFVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-21(2,3)18-10-7-17(8-11-18)9-12-20-23-16-19(24-20)15-22-13-5-4-6-14-22/h7-8,10-11,19-20H,4-6,9,12-16H2,1-3H3.
What are the key properties of 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine?
1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine has a molecular weight of 331.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]piperidine is sourced from PubChem (CID 3628072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).