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

C21H44IN5O2 — CID 111935458

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

1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935458) has the molecular formula C21H44IN5O2 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• PubChem CID: 111935458
• Molecular Formula: C21H44IN5O2
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CCCN1CCOC.I
• InChI: InChI=1S/C21H43N5O2.HI/c1-5-22-21(23-16-19-7-6-8-25(19)9-12-27-4)24-17-20(15-18(2)3)26-10-13-28-14-11-26;/h18-20H,5-17H2,1-4H3,(H2,22,23,24);1H
• InChIKey: SZGMJRNVBGLKJD-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935458) is 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCC1CCCN1CCOC.I.

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

The InChIKey is SZGMJRNVBGLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O2.HI/c1-5-22-21(23-16-19-7-6-8-25(19)9-12-27-4)24-17-20(15-18(2)3)26-10-13-28-14-11-26;/h18-20H,5-17H2,1-4H3,(H2,22,23,24);1H.

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

1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).