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

C21H31NO2 — CID 66727174

IUPAC1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine
SMILESCC1CCCN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1
InChIInChI=1S/C21H31NO2/c1-16-8-7-11-22(14-16)20(19-15-23-12-13-24-19)17-9-5-6-10-18(17)21(2,3)4/h6,10,12-13,15-16,20H,5,7-9,11,14H2,1-4H3
InChIKeyAPAPMWULKDPPQR-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.14
Rot. Bonds3

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

1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine (PubChem CID 66727174) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine
PubChem CID66727174
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine
SMILESCC1CCCN(C(C2=COC=CO2)C2=C(C(C)(C)C)C=CCC2)C1
InChIInChI=1S/C21H31NO2/c1-16-8-7-11-22(14-16)20(19-15-23-12-13-24-19)17-9-5-6-10-18(17)21(2,3)4/h6,10,12-13,15-16,20H,5,7-9,11,14H2,1-4H3
InChIKeyAPAPMWULKDPPQR-UHFFFAOYSA-N
XLogP5.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.14
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-methylpiperidine?
The IUPAC name of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine (CID 66727174) is 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine?
The canonical SMILES for 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine is CC1CCCN(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-methylpiperidine?
The InChIKey is APAPMWULKDPPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16-8-7-11-22(14-16)20(19-15-23-12-13-24-19)17-9-5-6-10-18(17)21(2,3)4/h6,10,12-13,15-16,20H,5,7-9,11,14H2,1-4H3.
What are the key properties of 1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine?
1-[(2-tert-butylcyclohexa-1,3-dien-1-yl)-(1,4-dioxin-2-yl)methyl]-3-methylpiperidine has a molecular weight of 329.48 g/mol, XLogP of 5.14, 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-methylpiperidine is sourced from PubChem (CID 66727174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).