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

C21H34IN5O2 — CID 111773501

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111773501) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111773501
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCn1ccnc1C)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-5-22-21(24-11-6-7-14-26-15-13-23-17(26)2)25-12-10-18-8-9-19(27-3)20(16-18)28-4;/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H2,22,24,25);1H
• InChIKey: WSFVFESHZPRYBH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.40
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (CID 111773501) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCn1ccnc1C)NCCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is WSFVFESHZPRYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-5-22-21(24-11-6-7-14-26-15-13-23-17(26)2)25-12-10-18-8-9-19(27-3)20(16-18)28-4;/h8-9,13,15-16H,5-7,10-12,14H2,1-4H3,(H2,22,24,25);1H.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111773501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).