1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C20H33IN4O3 — CID 111225080

About 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111225080) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111225080
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\C)NCC(C(=O)N1CCOCC1)c1ccccc1.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-3-26-13-7-10-22-20(21-2)23-16-18(17-8-5-4-6-9-17)19(25)24-11-14-27-15-12-24;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: CIXUXZOPOYUXMM-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 75.19 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	504.41
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111225080) is 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is CCOCCCN/C(=N\C)NCC(C(=O)N1CCOCC1)c1ccccc1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is CIXUXZOPOYUXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-3-26-13-7-10-22-20(21-2)23-16-18(17-8-5-4-6-9-17)19(25)24-11-14-27-15-12-24;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111225080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).