1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine

C21H35NO2 — CID 70600222

IUPAC1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine
SMILESCOC1(OC)CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H35NO2/c1-17(15-18-7-9-19(10-8-18)20(2,3)4)16-22-13-11-21(23-5,24-6)12-14-22/h7-10,17H,11-16H2,1-6H3
InChIKeyUFBGYKZGENPIQZ-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.25
Rot. Bonds6

About 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine

1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine (PubChem CID 70600222) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine
PubChem CID70600222
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine
SMILESCOC1(OC)CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H35NO2/c1-17(15-18-7-9-19(10-8-18)20(2,3)4)16-22-13-11-21(23-5,24-6)12-14-22/h7-10,17H,11-16H2,1-6H3
InChIKeyUFBGYKZGENPIQZ-UHFFFAOYSA-N
XLogP4.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine (CID 70600222) is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine is COC1(OC)CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine?
The InChIKey is UFBGYKZGENPIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-17(15-18-7-9-19(10-8-18)20(2,3)4)16-22-13-11-21(23-5,24-6)12-14-22/h7-10,17H,11-16H2,1-6H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine?
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine has a molecular weight of 333.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-4,4-dimethoxypiperidine is sourced from PubChem (CID 70600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).