1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C21H31ClIN5O — CID 110051175

About 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110051175) has the molecular formula C21H31ClIN5O and a molecular weight of 531.87 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110051175
• Molecular Formula: C21H31ClIN5O
• Molecular Weight: 531.87 g/mol
• Exact Mass: 531.13
• IUPAC Name: 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN1CCCC1C/N=C(/NCCc1ccc(Cl)nc1)NCCc1ccco1.I
• InChI: InChI=1S/C21H30ClN5O.HI/c1-2-27-13-3-5-18(27)16-26-21(24-12-10-19-6-4-14-28-19)23-11-9-17-7-8-20(22)25-15-17;/h4,6-8,14-15,18H,2-3,5,9-13,16H2,1H3,(H2,23,24,26);1H
• InChIKey: RZYBKHWMSLZHTM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 65.69 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	531.87
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110051175) is 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(/NCCc1ccc(Cl)nc1)NCCc1ccco1.I.

What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is RZYBKHWMSLZHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O.HI/c1-2-27-13-3-5-18(27)16-26-21(24-12-10-19-6-4-14-28-19)23-11-9-17-7-8-20(22)25-15-17;/h4,6-8,14-15,18H,2-3,5,9-13,16H2,1H3,(H2,23,24,26);1H.

What are the key properties of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 531.87 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110051175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).