1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C21H37IN4O3 — CID 111606918

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111606918) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111606918
• Molecular Formula: C21H37IN4O3
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)OC)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C21H36N4O3.HI/c1-6-22-20(24-16-21(2,3)27-5)23-15-19(25-11-13-28-14-12-25)17-7-9-18(26-4)10-8-17;/h7-10,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: YTBIGIXUVCESPU-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.67
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-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111606918) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is YTBIGIXUVCESPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-6-22-20(24-16-21(2,3)27-5)23-15-19(25-11-13-28-14-12-25)17-7-9-18(26-4)10-8-17;/h7-10,19H,6,11-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111606918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).