1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C21H39IN4O3 — CID 111672331

About 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111672331) has the molecular formula C21H39IN4O3 and a molecular weight of 522.47 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111672331
• Molecular Formula: C21H39IN4O3
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCC(C(CC)CC)N1CCOCC1.I
• InChI: InChI=1S/C21H38N4O3.HI/c1-5-17(6-2)18(25-10-13-27-14-11-25)15-23-20(22-7-3)24-16-21(4,26)19-9-8-12-28-19;/h8-9,12,17-18,26H,5-7,10-11,13-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: HRLQAIOAMMXWGY-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 82.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111672331) is 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCC(C(CC)CC)N1CCOCC1.I.

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

The InChIKey is HRLQAIOAMMXWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3.HI/c1-5-17(6-2)18(25-10-13-27-14-11-25)15-23-20(22-7-3)24-16-21(4,26)19-9-8-12-28-19;/h8-9,12,17-18,26H,5-7,10-11,13-16H2,1-4H3,(H2,22,23,24);1H.

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

1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 522.47 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 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-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111672331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).