1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

C25H37IN4O3 — CID 111312923

About 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111312923) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111312923
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)c1ccccc1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-19(20-8-6-5-7-9-20)17-27-25(26-2)28-18-22(29-12-14-32-15-13-29)21-10-11-23(30-3)24(16-21)31-4;/h5-11,16,19,22H,12-15,17-18H2,1-4H3,(H2,26,27,28);1H
• InChIKey: GHPNYSUFPHXMGE-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.66
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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111312923) is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)c1ccccc1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is GHPNYSUFPHXMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-19(20-8-6-5-7-9-20)17-27-25(26-2)28-18-22(29-12-14-32-15-13-29)21-10-11-23(30-3)24(16-21)31-4;/h5-11,16,19,22H,12-15,17-18H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111312923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).