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

C22H39IN4O3 — CID 111376971

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

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376971) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111376971
• Molecular Formula: C22H39IN4O3
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C)C1CCCCC1)NCc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C22H38N4O3.HI/c1-23-22(24-12-9-13-26(2)18-10-7-6-8-11-18)25-16-17-14-19(27-3)21(29-5)20(15-17)28-4;/h14-15,18H,6-13,16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: FCAFHOHOOSUXLI-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.65
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-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376971) is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)C1CCCCC1)NCc1cc(OC)c(OC)c(OC)c1.I.

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

The InChIKey is FCAFHOHOOSUXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-23-22(24-12-9-13-26(2)18-10-7-6-8-11-18)25-16-17-14-19(27-3)21(29-5)20(15-17)28-4;/h14-15,18H,6-13,16H2,1-5H3,(H2,23,24,25);1H.

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

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).