1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C25H34IN5O2 — CID 110925772

About 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110925772) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 110925772
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(Cn2ccnc2)cc1.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-3-32-16-4-13-27-25(29-18-22-9-11-24(31-2)12-10-22)28-17-21-5-7-23(8-6-21)19-30-15-14-26-20-30;/h5-12,14-15,20H,3-4,13,16-19H2,1-2H3,(H2,27,28,29);1H
• InChIKey: YOKRYGPKSGYOSO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110925772) is 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(Cn2ccnc2)cc1.I.

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

The InChIKey is YOKRYGPKSGYOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-3-32-16-4-13-27-25(29-18-22-9-11-24(31-2)12-10-22)28-17-21-5-7-23(8-6-21)19-30-15-14-26-20-30;/h5-12,14-15,20H,3-4,13,16-19H2,1-2H3,(H2,27,28,29);1H.

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

1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110925772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).