1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol

C22H26N2O6 — CID 2884916

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol (PubChem CID 2884916) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
• PubChem CID: 2884916
• Molecular Formula: C22H26N2O6
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.18
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
• SMILES: OC(COc1ccc2c(c1)OCO2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H26N2O6/c25-17(13-26-18-2-4-20-22(10-18)30-15-28-20)12-24-7-5-23(6-8-24)11-16-1-3-19-21(9-16)29-14-27-19/h1-4,9-10,17,25H,5-8,11-15H2
• InChIKey: LSVUFTKIRRUJII-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol (CID 2884916) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol is OC(COc1ccc2c(c1)OCO2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?

The InChIKey is LSVUFTKIRRUJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c25-17(13-26-18-2-4-20-22(10-18)30-15-28-20)12-24-7-5-23(6-8-24)11-16-1-3-19-21(9-16)29-14-27-19/h1-4,9-10,17,25H,5-8,11-15H2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol has a molecular weight of 414.46 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol is sourced from PubChem (CID 2884916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).