1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide

C23H33IN4O2 — CID 110051019

About 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 110051019) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
• PubChem CID: 110051019
• Molecular Formula: C23H33IN4O2
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
• SMILES: CC(C)C/N=C(\NCCc1ccco1)NCC1CC(=O)N(C)C1c1ccccc1.I
• InChI: InChI=1S/C23H32N4O2.HI/c1-17(2)15-25-23(24-12-11-20-10-7-13-29-20)26-16-19-14-21(28)27(3)22(19)18-8-5-4-6-9-18;/h4-10,13,17,19,22H,11-12,14-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: CBDUMAUCAHCOJB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 110051019) is 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\NCCc1ccco1)NCC1CC(=O)N(C)C1c1ccccc1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide?

The InChIKey is CBDUMAUCAHCOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-17(2)15-25-23(24-12-11-20-10-7-13-29-20)26-16-19-14-21(28)27(3)22(19)18-8-5-4-6-9-18;/h4-10,13,17,19,22H,11-12,14-16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110051019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).