(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol

C20H32N2O6 — CID 1051437

About (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 1051437) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 1051437
• Molecular Formula: C20H32N2O6
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.23
• IUPAC Name: (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
• SMILES: CC(C)OC[C@H](O)CN1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C20H32N2O6/c1-15(2)25-12-16(23)10-21-5-7-22(8-6-21)11-17(24)13-26-18-3-4-19-20(9-18)28-14-27-19/h3-4,9,15-17,23-24H,5-8,10-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CTJJTIFLCVWQMV-SJORKVTESA-N
• XLogP: 0.56
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol (CID 1051437) is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol is CC(C)OC[C@H](O)CN1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is CTJJTIFLCVWQMV-SJORKVTESA-N. The full InChI is InChI=1S/C20H32N2O6/c1-15(2)25-12-16(23)10-21-5-7-22(8-6-21)11-17(24)13-26-18-3-4-19-20(9-18)28-14-27-19/h3-4,9,15-17,23-24H,5-8,10-14H2,1-2H3/t16-,17+/m1/s1.

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

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 396.48 g/mol, XLogP of 0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 1051437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).