2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C23H38IN7 — CID 111864199

About 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111864199) has the molecular formula C23H38IN7 and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111864199
• Molecular Formula: C23H38IN7
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C(C)C)N1CCN(C)CC1.I
• InChI: InChI=1S/C23H37N7.HI/c1-19(2)22(29-16-14-28(4)15-17-29)18-26-23(24-3)25-12-10-20-6-8-21(9-7-20)30-13-5-11-27-30;/h5-9,11,13,19,22H,10,12,14-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: MDKXIUAKWFIXFU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 60.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111864199) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)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-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is MDKXIUAKWFIXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7.HI/c1-19(2)22(29-16-14-28(4)15-17-29)18-26-23(24-3)25-12-10-20-6-8-21(9-7-20)30-13-5-11-27-30;/h5-9,11,13,19,22H,10,12,14-18H2,1-4H3,(H2,24,25,26);1H.

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111864199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).