2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C23H34IN3O3 — CID 111202431

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111202431) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111202431
• Molecular Formula: C23H34IN3O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCOC(C)c1ccccc1.I
• InChI: InChI=1S/C23H33N3O3.HI/c1-5-24-23(26-17-19-12-13-21(27-3)22(16-19)28-4)25-14-9-15-29-18(2)20-10-7-6-8-11-20;/h6-8,10-13,16,18H,5,9,14-15,17H2,1-4H3,(H2,24,25,26);1H
• InChIKey: AWCXZQUQVXEMQO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.54
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 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111202431) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCOC(C)c1ccccc1.I.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The InChIKey is AWCXZQUQVXEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-5-24-23(26-17-19-12-13-21(27-3)22(16-19)28-4)25-14-9-15-29-18(2)20-10-7-6-8-11-20;/h6-8,10-13,16,18H,5,9,14-15,17H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111202431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).