1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide

C21H38IN5O2 — CID 111658021

About 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111658021) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
• PubChem CID: 111658021
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCN(C)c1ccccc1.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-4-22-20(23-11-8-12-25(3)19-9-6-5-7-10-19)24-17-21(2,27)18-26-13-15-28-16-14-26;/h5-7,9-10,27H,4,8,11-18H2,1-3H3,(H2,22,23,24);1H
• InChIKey: MEKCUPFLGCQFGA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 72.36 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	519.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide (CID 111658021) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCN(C)c1ccccc1.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

The InChIKey is MEKCUPFLGCQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-4-22-20(23-11-8-12-25(3)19-9-6-5-7-10-19)24-17-21(2,27)18-26-13-15-28-16-14-26;/h5-7,9-10,27H,4,8,11-18H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111658021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).