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

C21H38IN5O — CID 111304212

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

1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111304212) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111304212
• Molecular Formula: C21H38IN5O
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCC1CCN(CC)C1.I
• InChI: InChI=1S/C21H37N5O.HI/c1-3-22-21(23-15-18-10-13-25(4-2)17-18)24-16-19(20-9-8-14-27-20)26-11-6-5-7-12-26;/h8-9,14,18-19H,3-7,10-13,15-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KENQFVGWSPOWNW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.32
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 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide (CID 111304212) is 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCC1CCN(CC)C1.I.

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

The InChIKey is KENQFVGWSPOWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-3-22-21(23-15-18-10-13-25(4-2)17-18)24-16-19(20-9-8-14-27-20)26-11-6-5-7-12-26;/h8-9,14,18-19H,3-7,10-13,15-17H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111304212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).