4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol

C₂₂H₃₁N₃O₂ — CID 118727082

About 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol

4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol (PubChem CID 118727082) has the molecular formula C₂₂H₃₁N₃O₂ and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
• PubChem CID: 118727082
• Molecular Formula: C₂₂H₃₁N₃O₂
• Molecular Weight: 369.51 g/mol
• Exact Mass: 369.24
• IUPAC Name: 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
• SMILES: COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O
• InChI: InChI=1S/C22H31N3O2/c1-27-22-16-20(8-9-21(22)26)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-3-2-4-7-19/h2-4,6-9,16,23,26H,5,10-15,17-18H2,1H3
• InChIKey: ZWTDIOBSVNMFTJ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 47.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?

The IUPAC name of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol (CID 118727082) is 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol.

What is the SMILES notation for 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?

The canonical SMILES for 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol is COc1cc(CNCCCN2CCN(Cc3ccccc3)CC2)ccc1O.

What is the InChIKey of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?

The InChIKey is ZWTDIOBSVNMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-27-22-16-20(8-9-21(22)26)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-3-2-4-7-19/h2-4,6-9,16,23,26H,5,10-15,17-18H2,1H3.

What are the key properties of 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol?

4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol has a molecular weight of 369.51 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 118727082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118727082 — identifiers, structure, computed properties (public domain)

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