1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C25H33IN6O — CID 111322953

About 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111322953) has the molecular formula C25H33IN6O and a molecular weight of 560.48 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111322953
• Molecular Formula: C25H33IN6O
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.18
• IUPAC Name: 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1ccccc1OC)N1CCCC1.I
• InChI: InChI=1S/C25H32N6O.HI/c1-26-25(28-17-20-9-3-5-11-22(20)31-16-13-27-19-31)29-18-23(30-14-7-8-15-30)21-10-4-6-12-24(21)32-2;/h3-6,9-13,16,19,23H,7-8,14-15,17-18H2,1-2H3,(H2,26,28,29);1H
• InChIKey: HRCVWUMMYSVCAI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.00
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-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111322953) is 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1ccccc1OC)N1CCCC1.I.

What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is HRCVWUMMYSVCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.HI/c1-26-25(28-17-20-9-3-5-11-22(20)31-16-13-27-19-31)29-18-23(30-14-7-8-15-30)21-10-4-6-12-24(21)32-2;/h3-6,9-13,16,19,23H,7-8,14-15,17-18H2,1-2H3,(H2,26,28,29);1H.

What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111322953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).