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

C23H32Cl2N2O4 — CID 16800993

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride (PubChem CID 16800993) has the molecular formula C23H32Cl2N2O4 and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride
• PubChem CID: 16800993
• Molecular Formula: C23H32Cl2N2O4
• Molecular Weight: 471.43 g/mol
• Exact Mass: 470.17
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride
• SMILES: Cc1cccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C.Cl.Cl
• InChI: InChI=1S/C23H30N2O4.2ClH/c1-17-4-3-5-21(18(17)2)27-15-20(26)14-25-10-8-24(9-11-25)13-19-6-7-22-23(12-19)29-16-28-22;;/h3-7,12,20,26H,8-11,13-16H2,1-2H3;2*1H
• InChIKey: CAUOQDIVGQAFCQ-UHFFFAOYSA-N
• XLogP: 3.43
• 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	471.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride (CID 16800993) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride.

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

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride is Cc1cccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C.Cl.Cl.

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

The InChIKey is CAUOQDIVGQAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.2ClH/c1-17-4-3-5-21(18(17)2)27-15-20(26)14-25-10-8-24(9-11-25)13-19-6-7-22-23(12-19)29-16-28-22;;/h3-7,12,20,26H,8-11,13-16H2,1-2H3;2*1H.

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride has a molecular weight of 471.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 16800993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).