2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C21H37IN4O2 — CID 111320167

About 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111320167) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111320167
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1OC)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-6-22-20(24-16-21(2,3)25-13-8-7-9-14-25)23-15-17-11-10-12-18(26-4)19(17)27-5;/h10-12H,6-9,13-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: DMIVZYCSXUCLOY-UHFFFAOYSA-N
• XLogP: 3.64
• 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	3.64
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 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111320167) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is DMIVZYCSXUCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-6-22-20(24-16-21(2,3)25-13-8-7-9-14-25)23-15-17-11-10-12-18(26-4)19(17)27-5;/h10-12H,6-9,13-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111320167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).