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

C24H34ClIN4O2 — CID 111818153

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

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111818153) has the molecular formula C24H34ClIN4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111818153
• Molecular Formula: C24H34ClIN4O2
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(N)=N/CC2CCCN(C)C2c2cccc(Cl)c2)cc1OC.I
• InChI: InChI=1S/C24H33ClN4O2.HI/c1-29-13-5-7-19(23(29)18-6-4-8-20(25)15-18)16-28-24(26)27-12-11-17-9-10-21(30-2)22(14-17)31-3;/h4,6,8-10,14-15,19,23H,5,7,11-13,16H2,1-3H3,(H3,26,27,28);1H
• InChIKey: YYLPSSIUYGMBMK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	4.51
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-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111818153) is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC2CCCN(C)C2c2cccc(Cl)c2)cc1OC.I.

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

The InChIKey is YYLPSSIUYGMBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2.HI/c1-29-13-5-7-19(23(29)18-6-4-8-20(25)15-18)16-28-24(26)27-12-11-17-9-10-21(30-2)22(14-17)31-3;/h4,6,8-10,14-15,19,23H,5,7,11-13,16H2,1-3H3,(H3,26,27,28);1H.

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

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 572.92 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111818153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).