1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

C21H40IN5O2 — CID 111399050

About 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111399050) has the molecular formula C21H40IN5O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111399050
• Molecular Formula: C21H40IN5O2
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.22
• IUPAC Name: 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCc1ccco1)NCCCCN1CCN(CC)CC1.I
• InChI: InChI=1S/C21H39N5O2.HI/c1-3-22-21(24-11-8-17-27-19-20-9-7-18-28-20)23-10-5-6-12-26-15-13-25(4-2)14-16-26;/h7,9,18H,3-6,8,10-17,19H2,1-2H3,(H2,22,23,24);1H
• InChIKey: QCRNQPKTLYVHJE-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111399050) is 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccco1)NCCCCN1CCN(CC)CC1.I.

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

The InChIKey is QCRNQPKTLYVHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2.HI/c1-3-22-21(24-11-8-17-27-19-20-9-7-18-28-20)23-10-5-6-12-26-15-13-25(4-2)14-16-26;/h7,9,18H,3-6,8,10-17,19H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111399050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).