1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine

C28H36N2O3 — CID 90765772

IUPAC1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine
SMILESC=CCc1ccccc1OCCCCN1CCN(C2=COC(CC3=CC=CCC3)=CO2)CC1
InChIInChI=1S/C28H36N2O3/c1-2-10-25-13-6-7-14-27(25)31-20-9-8-15-29-16-18-30(19-17-29)28-23-32-26(22-33-28)21-24-11-4-3-5-12-24/h2-4,6-7,11,13-14,22-23H,1,5,8-10,12,15-21H2
InChIKeyUSKXLYNNAKVFRB-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.55
Rot. Bonds11

About 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine

1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine (PubChem CID 90765772) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine.

Molecular Properties

Compound Name1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine
PubChem CID90765772
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine
SMILESC=CCc1ccccc1OCCCCN1CCN(C2=COC(CC3=CC=CCC3)=CO2)CC1
InChIInChI=1S/C28H36N2O3/c1-2-10-25-13-6-7-14-27(25)31-20-9-8-15-29-16-18-30(19-17-29)28-23-32-26(22-33-28)21-24-11-4-3-5-12-24/h2-4,6-7,11,13-14,22-23H,1,5,8-10,12,15-21H2
InChIKeyUSKXLYNNAKVFRB-UHFFFAOYSA-N
XLogP5.55
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine?
The IUPAC name of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine (CID 90765772) is 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine.
What is the SMILES notation for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine?
The canonical SMILES for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine is C=CCc1ccccc1OCCCCN1CCN(C2=COC(CC3=CC=CCC3)=CO2)CC1.
What is the InChIKey of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine?
The InChIKey is USKXLYNNAKVFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-2-10-25-13-6-7-14-27(25)31-20-9-8-15-29-16-18-30(19-17-29)28-23-32-26(22-33-28)21-24-11-4-3-5-12-24/h2-4,6-7,11,13-14,22-23H,1,5,8-10,12,15-21H2.
What are the key properties of 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine?
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine has a molecular weight of 448.61 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine is sourced from PubChem (CID 90765772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).