2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C₂₁H₃₇IN₄O₃ — CID 111321333

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111321333) has the molecular formula C₂₁H₃₇IN₄O₃ and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111321333
• Molecular Formula: C₂₁H₃₇IN₄O₃
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1c(OC)cc(OC)cc1OC)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C21H36N4O3.HI/c1-21(2,25-10-8-7-9-11-25)15-24-20(22-3)23-14-17-18(27-5)12-16(26-4)13-19(17)28-6;/h12-13H,7-11,14-15H2,1-6H3,(H2,22,23,24);1H
• InChIKey: NQEAZCDLZVSCSG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111321333) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1c(OC)cc(OC)cc1OC)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is NQEAZCDLZVSCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-21(2,25-10-8-7-9-11-25)15-24-20(22-3)23-14-17-18(27-5)12-16(26-4)13-19(17)28-6;/h12-13H,7-11,14-15H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111321333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111321333 — identifiers, structure, computed properties (public domain)

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