1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine

C23H28N2O2 — CID 10338821

IUPAC1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
SMILESc1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H28N2O2/c1-2-7-20-18(5-1)17-19(20)6-4-10-24-11-13-25(14-12-24)21-8-3-9-22-23(21)27-16-15-26-22/h1-3,5,7-9,19H,4,6,10-17H2
InChIKeyLLKWFNZPBXIJAX-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.70
Rot. Bonds5

About 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine (PubChem CID 10338821) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine.

Molecular Properties

Compound Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
PubChem CID10338821
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
SMILESc1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H28N2O2/c1-2-7-20-18(5-1)17-19(20)6-4-10-24-11-13-25(14-12-24)21-8-3-9-22-23(21)27-16-15-26-22/h1-3,5,7-9,19H,4,6,10-17H2
InChIKeyLLKWFNZPBXIJAX-UHFFFAOYSA-N
XLogP3.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine?
The IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine (CID 10338821) is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine.
What is the SMILES notation for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine?
The canonical SMILES for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine is c1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine?
The InChIKey is LLKWFNZPBXIJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-7-20-18(5-1)17-19(20)6-4-10-24-11-13-25(14-12-24)21-8-3-9-22-23(21)27-16-15-26-22/h1-3,5,7-9,19H,4,6,10-17H2.
What are the key properties of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine?
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine has a molecular weight of 364.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine is sourced from PubChem (CID 10338821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).