1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine

C22H33NO2 — CID 66727108

IUPAC1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1
InChIInChI=1S/C22H33NO2/c1-16-12-17(2)14-23(13-16)21(20-15-24-10-11-25-20)18-8-6-7-9-19(18)22(3,4)5/h7,9-11,15-17,21H,6,8,12-14H2,1-5H3
InChIKeyXUTMDYOSFOSVRI-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.39
Rot. Bonds3

About 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine

1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine (PubChem CID 66727108) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine
PubChem CID66727108
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1
InChIInChI=1S/C22H33NO2/c1-16-12-17(2)14-23(13-16)21(20-15-24-10-11-25-20)18-8-6-7-9-19(18)22(3,4)5/h7,9-11,15-17,21H,6,8,12-14H2,1-5H3
InChIKeyXUTMDYOSFOSVRI-UHFFFAOYSA-N
XLogP5.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine?
The IUPAC name of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine (CID 66727108) is 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine.
What is the SMILES notation for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine?
The canonical SMILES for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine is CC1CC(C)CN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1.
What is the InChIKey of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine?
The InChIKey is XUTMDYOSFOSVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-16-12-17(2)14-23(13-16)21(20-15-24-10-11-25-20)18-8-6-7-9-19(18)22(3,4)5/h7,9-11,15-17,21H,6,8,12-14H2,1-5H3.
What are the key properties of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine?
1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine has a molecular weight of 343.51 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 66727108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).