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

C20H36IN5O2 — CID 111070331

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111070331) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111070331
• Molecular Formula: C20H36IN5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.19
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(N)=N/CC(C)CN2CCN(C)CC2)cc1OC.I
• InChI: InChI=1S/C20H35N5O2.HI/c1-16(15-25-11-9-24(2)10-12-25)14-23-20(21)22-8-7-17-5-6-18(26-3)19(13-17)27-4;/h5-6,13,16H,7-12,14-15H2,1-4H3,(H3,21,22,23);1H
• InChIKey: UVIITTZKJMWIAG-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 75.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	1.65
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-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111070331) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(C)CN2CCN(C)CC2)cc1OC.I.

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

The InChIKey is UVIITTZKJMWIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-16(15-25-11-9-24(2)10-12-25)14-23-20(21)22-8-7-17-5-6-18(26-3)19(13-17)27-4;/h5-6,13,16H,7-12,14-15H2,1-4H3,(H3,21,22,23);1H.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111070331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).