2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C22H27IN6O — CID 111413849

About 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413849) has the molecular formula C22H27IN6O and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413849
• Molecular Formula: C22H27IN6O
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NCc1nc2ccccc2n1C.I
• InChI: InChI=1S/C22H26N6O.HI/c1-23-22(25-15-20-26-18-6-3-4-7-19(18)27(20)2)24-14-16-9-11-17(12-10-16)28-13-5-8-21(28)29;/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: MGJZMOYYDHBWCY-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413849) is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NCc1nc2ccccc2n1C.I.

What is the InChIKey of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is MGJZMOYYDHBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O.HI/c1-23-22(25-15-20-26-18-6-3-4-7-19(18)27(20)2)24-14-16-9-11-17(12-10-16)28-13-5-8-21(28)29;/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).