1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H38IN5O3S — CID 111658033

About 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111658033) has the molecular formula C21H38IN5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111658033
• Molecular Formula: C21H38IN5O3S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C21H37N5O3S.HI/c1-3-22-20(24-16-21(2,27)17-25-6-10-28-11-7-25)23-15-18(19-5-4-14-30-19)26-8-12-29-13-9-26;/h4-5,14,18,27H,3,6-13,15-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: HXVHVGFCVZPRFI-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 81.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111658033) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC(c1cccs1)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is HXVHVGFCVZPRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S.HI/c1-3-22-20(24-16-21(2,27)17-25-6-10-28-11-7-25)23-15-18(19-5-4-14-30-19)26-8-12-29-13-9-26;/h4-5,14,18,27H,3,6-13,15-17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 567.54 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111658033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).