1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C22H39IN6O2 — CID 111651125

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111651125) has the molecular formula C22H39IN6O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111651125
• Molecular Formula: C22H39IN6O2
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H38N6O2.HI/c1-4-23-22(24-11-13-26(2)12-8-18-30-3)25-19-21(29)28-16-14-27(15-17-28)20-9-6-5-7-10-20;/h5-7,9-10H,4,8,11-19H2,1-3H3,(H2,23,24,25);1H
• InChIKey: SJUWVAIPMUJZTP-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	1.48
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-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111651125) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCN(C)CCCOC.I.

What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is SJUWVAIPMUJZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2.HI/c1-4-23-22(24-11-13-26(2)12-8-18-30-3)25-19-21(29)28-16-14-27(15-17-28)20-9-6-5-7-10-20;/h5-7,9-10H,4,8,11-19H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 1.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111651125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).