2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

C22H40IN5O2 — CID 111222648

About 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide

2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111222648) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111222648
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCC)NCCCN1CCN(c2ccc(OC)cc2)CC1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-4-23-22(25-13-7-19-29-5-2)24-12-6-14-26-15-17-27(18-16-26)20-8-10-21(28-3)11-9-20;/h8-11H,4-7,12-19H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UAORISAGGPLAIE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111222648) is 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC)NCCCN1CCN(c2ccc(OC)cc2)CC1.I.

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

The InChIKey is UAORISAGGPLAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-4-23-22(25-13-7-19-29-5-2)24-12-6-14-26-15-17-27(18-16-26)20-8-10-21(28-3)11-9-20;/h8-11H,4-7,12-19H2,1-3H3,(H2,23,24,25);1H.

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

2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxypropyl)-1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111222648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).