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

C23H31ClN2O4 — CID 6602968

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 6602968) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
• PubChem CID: 6602968
• Molecular Formula: C23H31ClN2O4
• Molecular Weight: 434.96 g/mol
• Exact Mass: 434.20
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
• SMILES: Cc1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.Cl
• InChI: InChI=1S/C23H30N2O4.ClH/c1-17-3-5-21(18(2)11-17)27-15-20(26)14-25-9-7-24(8-10-25)13-19-4-6-22-23(12-19)29-16-28-22;/h3-6,11-12,20,26H,7-10,13-16H2,1-2H3;1H
• InChIKey: AHMIEWAMHRVWMW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.96
LogP ≤ 5	3.01
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-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride (CID 6602968) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride.

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

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride is Cc1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1.Cl.

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

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

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 3.01, 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-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).