1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C22H35IN4O3 — CID 111008470

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111008470) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111008470
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1ccco1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-2-27-15-7-11-23-22(24-12-10-19-8-5-16-28-19)25-18-20(21-9-6-17-29-21)26-13-3-4-14-26;/h5-6,8-9,16-17,20H,2-4,7,10-15,18H2,1H3,(H2,23,24,25);1H
• InChIKey: YNNJNTQANWKZMM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 75.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	3.83
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-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111008470) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCOCCCN/C(=N\CC(c1ccco1)N1CCCC1)NCCc1ccco1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is YNNJNTQANWKZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-2-27-15-7-11-23-22(24-12-10-19-8-5-16-28-19)25-18-20(21-9-6-17-29-21)26-13-3-4-14-26;/h5-6,8-9,16-17,20H,2-4,7,10-15,18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111008470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).