1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C22H34N6O2 — CID 111399633

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111399633) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 111399633
• Molecular Formula: C22H34N6O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.27
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCCOCc1ccco1
• InChI: InChI=1S/C22H34N6O2/c1-3-23-22(25-10-6-15-29-18-20-8-5-16-30-20)26-17-19-7-4-9-24-21(19)28-13-11-27(2)12-14-28/h4-5,7-9,16H,3,6,10-15,17-18H2,1-2H3,(H2,23,25,26)
• InChIKey: WYAREIAQNAHXKE-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 78.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111399633) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)NCCCOCc1ccco1.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?

The InChIKey is WYAREIAQNAHXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-3-23-22(25-10-6-15-29-18-20-8-5-16-30-20)26-17-19-7-4-9-24-21(19)28-13-11-27(2)12-14-28/h4-5,7-9,16H,3,6,10-15,17-18H2,1-2H3,(H2,23,25,26).

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111399633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).