2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C21H32IN3O5 — CID 111146165

About 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111146165) has the molecular formula C21H32IN3O5 and a molecular weight of 533.41 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111146165
• Molecular Formula: C21H32IN3O5
• Molecular Weight: 533.41 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)Nc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C21H31N3O5.HI/c1-5-28-12-7-10-22-21(23-11-9-17-8-6-13-29-17)24-16-14-18(25-2)20(27-4)19(15-16)26-3;/h6,8,13-15H,5,7,9-12H2,1-4H3,(H2,22,23,24);1H
• InChIKey: IPOJQJAVVFMGSO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 86.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.41
LogP ≤ 5	3.95
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 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111146165) is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)Nc1cc(OC)c(OC)c(OC)c1.I.

What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The InChIKey is IPOJQJAVVFMGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5.HI/c1-5-28-12-7-10-22-21(23-11-9-17-8-6-13-29-17)24-16-14-18(25-2)20(27-4)19(15-16)26-3;/h6,8,13-15H,5,7,9-12H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 533.41 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111146165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).