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

C23H29IN4O — CID 111776887

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

2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111776887) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111776887
• Molecular Formula: C23H29IN4O
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.14
• IUPAC Name: 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccccc1C.I
• InChI: InChI=1S/C23H28N4O.HI/c1-16-6-3-4-7-19(16)20-14-21(20)26-23(24-2)25-15-17-9-11-18(12-10-17)27-13-5-8-22(27)28;/h3-4,6-7,9-12,20-21H,5,8,13-15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: OQTCCCMQLZGJLO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111776887) is 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccccc1C.I.

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

The InChIKey is OQTCCCMQLZGJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-16-6-3-4-7-19(16)20-14-21(20)26-23(24-2)25-15-17-9-11-18(12-10-17)27-13-5-8-22(27)28;/h3-4,6-7,9-12,20-21H,5,8,13-15H2,1-2H3,(H2,24,25,26);1H.

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

2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(2-methylphenyl)cyclopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111776887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).