1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine

C20H28N2O — CID 91586336

IUPAC1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine
SMILESCC(C)(C)OC1CNCCN1c1ccc(C2C=CCC=C2)cc1
InChIInChI=1S/C20H28N2O/c1-20(2,3)23-19-15-21-13-14-22(19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h5-12,16,19,21H,4,13-15H2,1-3H3
InChIKeyZNJRKDDZOJSRTJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.84
Rot. Bonds3

About 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine

1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine (PubChem CID 91586336) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine.

Molecular Properties

Compound Name1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine
PubChem CID91586336
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine
SMILESCC(C)(C)OC1CNCCN1c1ccc(C2C=CCC=C2)cc1
InChIInChI=1S/C20H28N2O/c1-20(2,3)23-19-15-21-13-14-22(19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h5-12,16,19,21H,4,13-15H2,1-3H3
InChIKeyZNJRKDDZOJSRTJ-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine?
The IUPAC name of 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine (CID 91586336) is 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine.
What is the SMILES notation for 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine?
The canonical SMILES for 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine is CC(C)(C)OC1CNCCN1c1ccc(C2C=CCC=C2)cc1.
What is the InChIKey of 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine?
The InChIKey is ZNJRKDDZOJSRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-20(2,3)23-19-15-21-13-14-22(19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h5-12,16,19,21H,4,13-15H2,1-3H3.
What are the key properties of 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine?
1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine has a molecular weight of 312.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-2,5-dien-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxy]piperazine is sourced from PubChem (CID 91586336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).