1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C21H38IN5O2 — CID 111261490

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111261490) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111261490
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NCC1CCCN1CC.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-4-22-21(23-15-18-7-6-10-25(18)5-2)24-16-19(20-9-8-17(3)28-20)26-11-13-27-14-12-26;/h8-9,18-19H,4-7,10-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: NOPPSIUJBSSVBO-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111261490) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)o1)N1CCOCC1)NCC1CCCN1CC.I.

What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is NOPPSIUJBSSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-4-22-21(23-15-18-7-6-10-25(18)5-2)24-16-19(20-9-8-17(3)28-20)26-11-13-27-14-12-26;/h8-9,18-19H,4-7,10-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111261490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).