1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide

C23H33IN4O3 — CID 111814537

About 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111814537) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111814537
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(C2C(C/N=C(\N)Nc3cc(OC)ccc3OC)CCCN2C)cc1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-27-13-5-6-17(22(27)16-7-9-18(28-2)10-8-16)15-25-23(24)26-20-14-19(29-3)11-12-21(20)30-4;/h7-12,14,17,22H,5-6,13,15H2,1-4H3,(H3,24,25,26);1H
• InChIKey: VMUPJYBCGAUAKT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	4.14
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 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide (CID 111814537) is 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide is COc1ccc(C2C(C/N=C(\N)Nc3cc(OC)ccc3OC)CCCN2C)cc1.I.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is VMUPJYBCGAUAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-27-13-5-6-17(22(27)16-7-9-18(28-2)10-8-16)15-25-23(24)26-20-14-19(29-3)11-12-21(20)30-4;/h7-12,14,17,22H,5-6,13,15H2,1-4H3,(H3,24,25,26);1H.

What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide?

1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111814537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).