1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C22H33IN4O2 — CID 111901348

About 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111901348) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111901348
• Molecular Formula: C22H33IN4O2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C)c1)NCC(c1ccc(C)o1)N1CCOCC1.I
• InChI: InChI=1S/C22H32N4O2.HI/c1-4-23-22(24-15-19-7-5-6-17(2)14-19)25-16-20(21-9-8-18(3)28-21)26-10-12-27-13-11-26;/h5-9,14,20H,4,10-13,15-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: MGSJBJXRJNTQRS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111901348) is 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCC(c1ccc(C)o1)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is MGSJBJXRJNTQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-4-23-22(24-15-19-7-5-6-17(2)14-19)25-16-20(21-9-8-18(3)28-21)26-10-12-27-13-11-26;/h5-9,14,20H,4,10-13,15-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111901348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).