1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C21H35IN4O3 — CID 111650903

About 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111650903) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111650903
• Molecular Formula: C21H35IN4O3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.O=C1CCCCCN1CCCN/C(=N/CC1CCCO1)NCCc1ccco1
• InChI: InChI=1S/C21H34N4O3.HI/c26-20-9-2-1-3-13-25(20)14-6-11-22-21(24-17-19-8-5-16-28-19)23-12-10-18-7-4-15-27-18;/h4,7,15,19H,1-3,5-6,8-14,16-17H2,(H2,22,23,24);1H
• InChIKey: BLESUXCLVGDXCV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111650903) is 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is I.O=C1CCCCCN1CCCN/C(=N/CC1CCCO1)NCCc1ccco1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is BLESUXCLVGDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c26-20-9-2-1-3-13-25(20)14-6-11-22-21(24-17-19-8-5-16-28-19)23-12-10-18-7-4-15-27-18;/h4,7,15,19H,1-3,5-6,8-14,16-17H2,(H2,22,23,24);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).