2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H34IN3O6 — CID 111377291

About 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377291) has the molecular formula C23H34IN3O6 and a molecular weight of 575.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111377291
• Molecular Formula: C23H34IN3O6
• Molecular Weight: 575.44 g/mol
• Exact Mass: 575.15
• IUPAC Name: 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OC)c(OC)c1OC)NCc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C23H33N3O6.HI/c1-24-23(26-14-15-12-18(28-3)21(31-6)19(13-15)29-4)25-11-10-16-8-9-17(27-2)22(32-7)20(16)30-5;/h8-9,12-13H,10-11,14H2,1-7H3,(H2,24,25,26);1H
• InChIKey: NDBGUIBDOSLPOK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 91.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377291) is 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1OC)NCc1cc(OC)c(OC)c(OC)c1.I.

What is the InChIKey of 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is NDBGUIBDOSLPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6.HI/c1-24-23(26-14-15-12-18(28-3)21(31-6)19(13-15)29-4)25-11-10-16-8-9-17(27-2)22(32-7)20(16)30-5;/h8-9,12-13H,10-11,14H2,1-7H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 575.44 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).