1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C₂₅H₄₄IN₅O₂ — CID 111936678

About 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111936678) has the molecular formula C₂₅H₄₄IN₅O₂ and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111936678
• Molecular Formula: C₂₅H₄₄IN₅O₂
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.25
• IUPAC Name: 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C(CC)CC)N1CCOCC1.I
• InChI: InChI=1S/C25H43N5O2.HI/c1-4-22(5-2)24(30-13-17-32-18-14-30)20-28-25(26-6-3)27-19-21-7-9-23(10-8-21)29-11-15-31-16-12-29;/h7-10,22,24H,4-6,11-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: VXAXFDVMIMPIDT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111936678) is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(C(CC)CC)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is VXAXFDVMIMPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-4-22(5-2)24(30-13-17-32-18-14-30)20-28-25(26-6-3)27-19-21-7-9-23(10-8-21)29-11-15-31-16-12-29;/h7-10,22,24H,4-6,11-20H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111936678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111936678 — identifiers, structure, computed properties (public domain)

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