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

C23H32IN3O3 — CID 111620805

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620805) has the molecular formula C23H32IN3O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111620805
• Molecular Formula: C23H32IN3O3
• Molecular Weight: 525.43 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCOC1c1ccccc1.I
• InChI: InChI=1S/C23H31N3O3.HI/c1-4-24-23(25-15-18-10-11-20(27-2)14-21(18)28-3)26-16-19-12-13-29-22(19)17-8-6-5-7-9-17;/h5-11,14,19,22H,4,12-13,15-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: LBSZQZRVIJBUCM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	4.15
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 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111620805) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC1CCOC1c1ccccc1.I.

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

The InChIKey is LBSZQZRVIJBUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.HI/c1-4-24-23(25-15-18-10-11-20(27-2)14-21(18)28-3)26-16-19-12-13-29-22(19)17-8-6-5-7-9-17;/h5-11,14,19,22H,4,12-13,15-16H2,1-3H3,(H2,24,25,26);1H.

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).