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

C23H33IN4O3 — CID 111084546

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

1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111084546) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111084546
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(CN2CCC(C/N=C(\N)Nc3cc(OC)ccc3OC)CC2)cc1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-28-19-6-4-18(5-7-19)16-27-12-10-17(11-13-27)15-25-23(24)26-21-14-20(29-2)8-9-22(21)30-3;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26);1H
• InChIKey: WTMLKZHTLXCGPM-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.97
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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111084546) is 1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is COc1ccc(CN2CCC(C/N=C(\N)Nc3cc(OC)ccc3OC)CC2)cc1.I.

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

The InChIKey is WTMLKZHTLXCGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-28-19-6-4-18(5-7-19)16-27-12-10-17(11-13-27)15-25-23(24)26-21-14-20(29-2)8-9-22(21)30-3;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26);1H.

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

1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.97, 8 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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111084546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).