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

C21H35IN4O2 — CID 111604770

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

1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111604770) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111604770
• Molecular Formula: C21H35IN4O2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCC1CC1.I
• InChI: InChI=1S/C21H34N4O2.HI/c1-3-22-21(23-11-10-17-4-5-17)24-16-20(25-12-14-27-15-13-25)18-6-8-19(26-2)9-7-18;/h6-9,17,20H,3-5,10-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: JPIPXFKWCCUPEC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	3.04
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-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111604770) is 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCOCC1)NCCC1CC1.I.

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

The InChIKey is JPIPXFKWCCUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-3-22-21(23-11-10-17-4-5-17)24-16-20(25-12-14-27-15-13-25)18-6-8-19(26-2)9-7-18;/h6-9,17,20H,3-5,10-16H2,1-2H3,(H2,22,23,24);1H.

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

1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111604770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).