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

C23H36IN7O — CID 111588458

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

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111588458) has the molecular formula C23H36IN7O and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111588458
• Molecular Formula: C23H36IN7O
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.20
• IUPAC Name: 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccc(C)c(OC)c1.I
• InChI: InChI=1S/C23H35N7O.HI/c1-4-24-22(25-11-8-20-7-6-19(2)21(18-20)31-3)26-12-13-29-14-16-30(17-15-29)23-27-9-5-10-28-23;/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: QWLHXOZGSHXGEK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	2.33
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-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111588458) is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)NCCc1ccc(C)c(OC)c1.I.

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

The InChIKey is QWLHXOZGSHXGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O.HI/c1-4-24-22(25-11-8-20-7-6-19(2)21(18-20)31-3)26-12-13-29-14-16-30(17-15-29)23-27-9-5-10-28-23;/h5-7,9-10,18H,4,8,11-17H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111588458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).