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

C23H36IN7 — CID 111635505

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

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111635505) has the molecular formula C23H36IN7 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111635505
• Molecular Formula: C23H36IN7
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.21
• IUPAC Name: 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CC)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C23H35N7.HI/c1-3-20-9-5-6-10-21(20)19-28-22(24-4-2)25-13-8-14-29-15-17-30(18-16-29)23-26-11-7-12-27-23;/h5-7,9-12H,3-4,8,13-19H2,1-2H3,(H2,24,25,28);1H
• InChIKey: QZNNJGOVTKIBMB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.92
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 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111635505) is 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CC)NCCCN1CCN(c2ncccn2)CC1.I.

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

The InChIKey is QZNNJGOVTKIBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7.HI/c1-3-20-9-5-6-10-21(20)19-28-22(24-4-2)25-13-8-14-29-15-17-30(18-16-29)23-26-11-7-12-27-23;/h5-7,9-12H,3-4,8,13-19H2,1-2H3,(H2,24,25,28);1H.

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

1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111635505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).