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

C21H37IN4O2 — CID 110051389

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110051389) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110051389
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN1CCCC1C/N=C(\NCCc1ccco1)NCCC1CCCCO1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-2-25-14-5-7-18(25)17-24-21(23-13-11-20-9-6-16-27-20)22-12-10-19-8-3-4-15-26-19;/h6,9,16,18-19H,2-5,7-8,10-15,17H2,1H3,(H2,22,23,24);1H
• InChIKey: LNGSYRQNMLYWBJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (CID 110051389) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\NCCc1ccco1)NCCC1CCCCO1.I.

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

The InChIKey is LNGSYRQNMLYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-2-25-14-5-7-18(25)17-24-21(23-13-11-20-9-6-16-27-20)22-12-10-19-8-3-4-15-26-19;/h6,9,16,18-19H,2-5,7-8,10-15,17H2,1H3,(H2,22,23,24);1H.

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110051389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).