1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H39IN6O — CID 111127882

About 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111127882) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111127882
• Molecular Formula: C22H39IN6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C22H38N6O.HI/c1-4-6-9-19(5-2)18-26-22(23-3)25-13-11-21(29)28-16-14-27(15-17-28)20-10-7-8-12-24-20;/h7-8,10,12,19H,4-6,9,11,13-18H2,1-3H3,(H2,23,25,26);1H
• InChIKey: JBQOXKXQRRFDNW-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111127882) is 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCCC(=O)N1CCN(c2ccccn2)CC1.I.

What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is JBQOXKXQRRFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-4-6-9-19(5-2)18-26-22(23-3)25-13-11-21(29)28-16-14-27(15-17-28)20-10-7-8-12-24-20;/h7-8,10,12,19H,4-6,9,11,13-18H2,1-3H3,(H2,23,25,26);1H.

What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111127882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).