1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C22H29Cl3N2O4 — CID 2920080

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 2920080) has the molecular formula C22H29Cl3N2O4 and a molecular weight of 491.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
• PubChem CID: 2920080
• Molecular Formula: C22H29Cl3N2O4
• Molecular Weight: 491.84 g/mol
• Exact Mass: 490.12
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
• SMILES: Cc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1.Cl.Cl
• InChI: InChI=1S/C22H27ClN2O4.2ClH/c1-16-2-4-18(23)11-20(16)25-8-6-24(7-9-25)12-19(26)14-27-13-17-3-5-21-22(10-17)29-15-28-21;;/h2-5,10-11,19,26H,6-9,12-15H2,1H3;2*1H
• InChIKey: IGWQBCWYXJJFCE-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.84
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 2920080) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccc3c(c2)OCO3)CC1.Cl.Cl.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?

The InChIKey is IGWQBCWYXJJFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4.2ClH/c1-16-2-4-18(23)11-20(16)25-8-6-24(7-9-25)12-19(26)14-27-13-17-3-5-21-22(10-17)29-15-28-21;;/h2-5,10-11,19,26H,6-9,12-15H2,1H3;2*1H.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?

1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 491.84 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 2920080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).