1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

C23H28N2O5 — CID 4832202

About 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 4832202) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
• PubChem CID: 4832202
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
• SMILES: CC(=O)c1cccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
• InChI: InChI=1S/C23H28N2O5/c1-17(26)19-3-2-4-21(12-19)28-15-20(27)14-25-9-7-24(8-10-25)13-18-5-6-22-23(11-18)30-16-29-22/h2-6,11-12,20,27H,7-10,13-16H2,1H3
• InChIKey: OVVISLBXMALKAZ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?

The IUPAC name of 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone (CID 4832202) is 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone.

What is the SMILES notation for 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?

The canonical SMILES for 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1cccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.

What is the InChIKey of 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?

The InChIKey is OVVISLBXMALKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-17(26)19-3-2-4-21(12-19)28-15-20(27)14-25-9-7-24(8-10-25)13-18-5-6-22-23(11-18)30-16-29-22/h2-6,11-12,20,27H,7-10,13-16H2,1H3.

What are the key properties of 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone?

1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 4832202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).