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

C21H31ClIN5O2 — CID 110059335

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

1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110059335) has the molecular formula C21H31ClIN5O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110059335
• Molecular Formula: C21H31ClIN5O2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.12
• IUPAC Name: 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCOCCC/N=C(\NCCc1ccco1)NC1CCN(c2ncccc2Cl)C1.I
• InChI: InChI=1S/C21H30ClN5O2.HI/c1-2-28-14-5-11-24-21(25-12-8-18-6-4-15-29-18)26-17-9-13-27(16-17)20-19(22)7-3-10-23-20;/h3-4,6-7,10,15,17H,2,5,8-9,11-14,16H2,1H3,(H2,24,25,26);1H
• InChIKey: ZMDQKYCULDWFDL-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	3.73
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-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110059335) is 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCOCCC/N=C(\NCCc1ccco1)NC1CCN(c2ncccc2Cl)C1.I.

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

The InChIKey is ZMDQKYCULDWFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2.HI/c1-2-28-14-5-11-24-21(25-12-8-18-6-4-15-29-18)26-17-9-13-27(16-17)20-19(22)7-3-10-23-20;/h3-4,6-7,10,15,17H,2,5,8-9,11-14,16H2,1H3,(H2,24,25,26);1H.

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

1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 547.87 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).