2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C23H31IN4O — CID 109417621

About 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109417621) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 109417621
• Molecular Formula: C23H31IN4O
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCC(C)(O)c1ccccc1.I
• InChI: InChI=1S/C23H30N4O.HI/c1-3-24-22(26-18-23(2,28)20-9-5-4-6-10-20)25-17-19-11-13-21(14-12-19)27-15-7-8-16-27;/h4-14,28H,3,15-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: BHVSWCIBZUBDKT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109417621) is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CC=CC2)cc1)NCC(C)(O)c1ccccc1.I.

What is the InChIKey of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is BHVSWCIBZUBDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-3-24-22(26-18-23(2,28)20-9-5-4-6-10-20)25-17-19-11-13-21(14-12-19)27-15-7-8-16-27;/h4-14,28H,3,15-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109417621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).