1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C21H32IN7O — CID 111182162

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111182162) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111182162
• Molecular Formula: C21H32IN7O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)cc1)NCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H31N7O.HI/c1-3-22-20(26-17-18-5-7-19(29-2)8-6-18)23-11-12-27-13-15-28(16-14-27)21-24-9-4-10-25-21;/h4-10H,3,11-17H2,1-2H3,(H2,22,23,26);1H
• InChIKey: BXJKHEQIAVTADY-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111182162) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is BXJKHEQIAVTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-3-22-20(26-17-18-5-7-19(29-2)8-6-18)23-11-12-27-13-15-28(16-14-27)21-24-9-4-10-25-21;/h4-10H,3,11-17H2,1-2H3,(H2,22,23,26);1H.

What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111182162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).