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

C23H39IN6O — CID 111414125

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111414125) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111414125
• Molecular Formula: C23H39IN6O
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C(C)C)N1CCN(C)CC1.I
• InChI: InChI=1S/C23H38N6O.HI/c1-18(2)21(28-14-12-27(4)13-15-28)17-26-23(24-3)25-16-19-7-9-20(10-8-19)29-11-5-6-22(29)30;/h7-10,18,21H,5-6,11-17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: PXSOEGOVQJRNPS-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	2.37
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-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111414125) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C(C)C)N1CCN(C)CC1.I.

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

The InChIKey is PXSOEGOVQJRNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-18(2)21(28-14-12-27(4)13-15-28)17-26-23(24-3)25-16-19-7-9-20(10-8-19)29-11-5-6-22(29)30;/h7-10,18,21H,5-6,11-17H2,1-4H3,(H2,24,25,26);1H.

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).