1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C23H33IN4O — CID 111665311

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111665311) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111665311
• Molecular Formula: C23H33IN4O
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCC(O)c1ccccc1.I
• InChI: InChI=1S/C23H32N4O.HI/c1-2-24-23(25-15-13-22(28)20-9-5-3-6-10-20)26-17-19-14-16-27(18-19)21-11-7-4-8-12-21;/h3-12,19,22,28H,2,13-18H2,1H3,(H2,24,25,26);1H
• InChIKey: IISBCIUFVXEYTM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111665311) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCC(O)c1ccccc1.I.

What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is IISBCIUFVXEYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-2-24-23(25-15-13-22(28)20-9-5-3-6-10-20)26-17-19-14-16-27(18-19)21-11-7-4-8-12-21;/h3-12,19,22,28H,2,13-18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).