1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C25H34IN5O2 — CID 111297736

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111297736) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111297736
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1ccc(C(C)N/C(=N/C)NCc2ccc(Cn3ccnc3)cc2)cc1OCC.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-5-31-23-12-11-22(15-24(23)32-6-2)19(3)29-25(26-4)28-16-20-7-9-21(10-8-20)17-30-14-13-27-18-30;/h7-15,18-19H,5-6,16-17H2,1-4H3,(H2,26,28,29);1H
• InChIKey: FVURYSZIHPLIOT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	4.77
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-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111297736) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCc2ccc(Cn3ccnc3)cc2)cc1OCC.I.

What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is FVURYSZIHPLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-5-31-23-12-11-22(15-24(23)32-6-2)19(3)29-25(26-4)28-16-20-7-9-21(10-8-20)17-30-14-13-27-18-30;/h7-15,18-19H,5-6,16-17H2,1-4H3,(H2,26,28,29);1H.

What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111297736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).