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

C23H32IN5O3 — CID 111912989

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

2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111912989) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111912989
• Molecular Formula: C23H32IN5O3
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C23H31N5O3.HI/c1-17-8-9-21(31-17)20(27-10-12-30-13-11-27)15-25-23(24-2)26-18-14-22(29)28(16-18)19-6-4-3-5-7-19;/h3-9,18,20H,10-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: NIBQVSNWZCAHRK-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	2.55
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 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111912989) is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCC(c1ccc(C)o1)N1CCOCC1)NC1CC(=O)N(c2ccccc2)C1.I.

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

The InChIKey is NIBQVSNWZCAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.HI/c1-17-8-9-21(31-17)20(27-10-12-30-13-11-27)15-25-23(24-2)26-18-14-22(29)28(16-18)19-6-4-3-5-7-19;/h3-9,18,20H,10-16H2,1-2H3,(H2,24,25,26);1H.

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

2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111912989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).