1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H32IN7O — CID 111353439

About 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111353439) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111353439
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccco1.I
• InChI: InChI=1S/C20H31N7O.HI/c1-2-21-19(23-11-7-18-6-3-17-28-18)22-10-5-12-26-13-15-27(16-14-26)20-24-8-4-9-25-20;/h3-4,6,8-9,17H,2,5,7,10-16H2,1H3,(H2,21,22,23);1H
• InChIKey: FKBDYEMJFIQYMX-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 81.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111353439) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCN(c2ncccn2)CC1)NCCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is FKBDYEMJFIQYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-2-21-19(23-11-7-18-6-3-17-28-18)22-10-5-12-26-13-15-27(16-14-26)20-24-8-4-9-25-20;/h3-4,6,8-9,17H,2,5,7,10-16H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111353439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).