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

C22H33NO2 — CID 66727380

IUPAC1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1
InChIInChI=1S/C22H33NO2/c1-21(2,3)18-10-7-6-9-17(18)20(19-15-24-13-14-25-19)23-12-8-11-22(4,5)16-23/h7,10,13-15,20H,6,8-9,11-12,16H2,1-5H3
InChIKeyRLRQOMDREVELOJ-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.53
Rot. Bonds3

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

1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine (PubChem CID 66727380) 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]-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine
PubChem CID66727380
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]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1
InChIInChI=1S/C22H33NO2/c1-21(2,3)18-10-7-6-9-17(18)20(19-15-24-13-14-25-19)23-12-8-11-22(4,5)16-23/h7,10,13-15,20H,6,8-9,11-12,16H2,1-5H3
InChIKeyRLRQOMDREVELOJ-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
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]-3,3-dimethylpiperidine?
The IUPAC name of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine (CID 66727380) is 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine?
The canonical SMILES for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine is CC1(C)CCCN(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]-3,3-dimethylpiperidine?
The InChIKey is RLRQOMDREVELOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-21(2,3)18-10-7-6-9-17(18)20(19-15-24-13-14-25-19)23-12-8-11-22(4,5)16-23/h7,10,13-15,20H,6,8-9,11-12,16H2,1-5H3.
What are the key properties of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine?
1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3,3-dimethylpiperidine has a molecular weight of 343.51 g/mol, XLogP of 5.53, 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]-3,3-dimethylpiperidine is sourced from PubChem (CID 66727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).