2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H33IN6O — CID 111277500

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111277500) has the molecular formula C22H33IN6O and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111277500
• Molecular Formula: C22H33IN6O
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCN(C)CC2)nc1.I
• InChI: InChI=1S/C22H32N6O.HI/c1-18-4-7-20(8-5-18)29-15-10-24-22(23-2)26-17-19-6-9-21(25-16-19)28-13-11-27(3)12-14-28;/h4-9,16H,10-15,17H2,1-3H3,(H2,23,24,26);1H
• InChIKey: DPTALSCMYUMTHG-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111277500) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCN(C)CC2)nc1.I.

What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is DPTALSCMYUMTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.HI/c1-18-4-7-20(8-5-18)29-15-10-24-22(23-2)26-17-19-6-9-21(25-16-19)28-13-11-27(3)12-14-28;/h4-9,16H,10-15,17H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111277500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).