2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C24H36FIN4O2 — CID 111414842

About 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111414842) has the molecular formula C24H36FIN4O2 and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111414842
• Molecular Formula: C24H36FIN4O2
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccc(OC)cc1.I
• InChI: InChI=1S/C24H35FN4O2.HI/c1-5-31-14-6-13-26-24(27-16-19-7-10-22(30-4)11-8-19)28-17-20-9-12-23(25)21(15-20)18-29(2)3;/h7-12,15H,5-6,13-14,16-18H2,1-4H3,(H2,26,27,28);1H
• InChIKey: INWWMOMPUCMRIC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.18
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-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111414842) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCc1ccc(OC)cc1.I.

What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is INWWMOMPUCMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O2.HI/c1-5-31-14-6-13-26-24(27-16-19-7-10-22(30-4)11-8-19)28-17-20-9-12-23(25)21(15-20)18-29(2)3;/h7-12,15H,5-6,13-14,16-18H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.48 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).