1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

C22H28IN7 — CID 111924276

About 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111924276) has the molecular formula C22H28IN7 and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111924276
• Molecular Formula: C22H28IN7
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(-n2ccnc2)c1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C22H27N7.HI/c1-17-3-5-20(6-4-17)28-11-8-19(15-28)27-22(23-2)26-14-18-7-9-25-21(13-18)29-12-10-24-16-29;/h3-7,9-10,12-13,16,19H,8,11,14-15H2,1-2H3,(H2,23,26,27);1H
• InChIKey: FUWIJFVQLDCHIW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111924276) is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(-n2ccnc2)c1)NC1CCN(c2ccc(C)cc2)C1.I.

What is the InChIKey of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is FUWIJFVQLDCHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7.HI/c1-17-3-5-20(6-4-17)28-11-8-19(15-28)27-22(23-2)26-14-18-7-9-25-21(13-18)29-12-10-24-16-29;/h3-7,9-10,12-13,16,19H,8,11,14-15H2,1-2H3,(H2,23,26,27);1H.

What are the key properties of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 517.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111924276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).