1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine

C18H28N2O2 — CID 14960327

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine
SMILESCCCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C18H28N2O2/c1-2-3-4-5-9-19-10-12-20(13-11-19)16-7-6-8-17-18(16)22-15-14-21-17/h6-8H,2-5,9-15H2,1H3
InChIKeyNYIUPLYRYCAYJG-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.16
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine (PubChem CID 14960327) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine
PubChem CID14960327
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine
SMILESCCCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C18H28N2O2/c1-2-3-4-5-9-19-10-12-20(13-11-19)16-7-6-8-17-18(16)22-15-14-21-17/h6-8H,2-5,9-15H2,1H3
InChIKeyNYIUPLYRYCAYJG-UHFFFAOYSA-N
XLogP3.16
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine (CID 14960327) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine is CCCCCCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine?
The InChIKey is NYIUPLYRYCAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-3-4-5-9-19-10-12-20(13-11-19)16-7-6-8-17-18(16)22-15-14-21-17/h6-8H,2-5,9-15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine has a molecular weight of 304.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-hexylpiperazine is sourced from PubChem (CID 14960327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).