1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111213040

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111213040) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111213040
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)N1CCCC(C)C1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-16-7-6-12-25(15-16)17(2)14-24-21(22-3)23-11-10-18-8-9-19(26-4)20(13-18)27-5;/h8-9,13,16-17H,6-7,10-12,14-15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: DVTCVRLAZVOWTR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111213040) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)N1CCCC(C)C1.I.

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

The InChIKey is DVTCVRLAZVOWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-16-7-6-12-25(15-16)17(2)14-24-21(22-3)23-11-10-18-8-9-19(26-4)20(13-18)27-5;/h8-9,13,16-17H,6-7,10-12,14-15H2,1-5H3,(H2,22,23,24);1H.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111213040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).