1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H40IN5O2 — CID 111406620

About 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111406620) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111406620
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCCOC)NCCCN1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-3-23-22(25-12-8-18-29-20-19-28-2)24-11-7-13-26-14-16-27(17-15-26)21-9-5-4-6-10-21;/h4-6,9-10H,3,7-8,11-20H2,1-2H3,(H2,23,24,25);1H
• InChIKey: GBPVLNHSRNZWSD-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.42
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-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111406620) is 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCOC)NCCCN1CCN(c2ccccc2)CC1.I.

What is the InChIKey of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is GBPVLNHSRNZWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-3-23-22(25-12-8-18-29-20-19-28-2)24-11-7-13-26-14-16-27(17-15-26)21-9-5-4-6-10-21;/h4-6,9-10H,3,7-8,11-20H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111406620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).