N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide

C22H33N3O3+2 — CID 9049074

About N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide

N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide (PubChem CID 9049074) has the molecular formula C22H33N3O3+2 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
• PubChem CID: 9049074
• Molecular Formula: C22H33N3O3+2
• Molecular Weight: 387.52 g/mol
• Exact Mass: 387.25
• IUPAC Name: N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
• SMILES: C[NH+]1CC[NH+](CCCNC(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1
• InChI: InChI=1S/C22H31N3O3/c1-24-11-13-25(14-12-24)10-4-9-23-22(26)16-27-17-7-8-21-19(15-17)18-5-2-3-6-20(18)28-21/h7-8,15H,2-6,9-14,16H2,1H3,(H,23,26)/p+2
• InChIKey: NGDQSRIWDMSKCW-UHFFFAOYSA-P
• XLogP: -0.39
• TPSA: 60.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.52
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

The IUPAC name of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide (CID 9049074) is N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide.

What is the SMILES notation for N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

The canonical SMILES for N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide is C[NH+]1CC[NH+](CCCNC(=O)COc2ccc3oc4c(c3c2)CCCC4)CC1.

What is the InChIKey of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

The InChIKey is NGDQSRIWDMSKCW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H31N3O3/c1-24-11-13-25(14-12-24)10-4-9-23-22(26)16-27-17-7-8-21-19(15-17)18-5-2-3-6-20(18)28-21/h7-8,15H,2-6,9-14,16H2,1H3,(H,23,26)/p+2.

What are the key properties of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide has a molecular weight of 387.52 g/mol, XLogP of -0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide is sourced from PubChem (CID 9049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).