1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C22H38ClIN6 — CID 109463115

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109463115) has the molecular formula C22H38ClIN6 and a molecular weight of 548.95 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 109463115
• Molecular Formula: C22H38ClIN6
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.19
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C(C)C)N1CCN(C)CC1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C22H37ClN6.HI/c1-17(2)21(28-12-10-27(4)11-13-28)15-25-22(24-3)26-19-8-9-29(16-19)20-7-5-6-18(23)14-20;/h5-7,14,17,19,21H,8-13,15-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: SOZGSNQWPQNBDF-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	2.97
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 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 109463115) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCC(C(C)C)N1CCN(C)CC1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is SOZGSNQWPQNBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClN6.HI/c1-17(2)21(28-12-10-27(4)11-13-28)15-25-22(24-3)26-19-8-9-29(16-19)20-7-5-6-18(23)14-20;/h5-7,14,17,19,21H,8-13,15-16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 548.95 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109463115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).