1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C22H34IN5O2 — CID 109403723

About 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 109403723) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109403723
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc(CCCN/C(=N/C)NCc2cccc(N(C)C)n2)ccc1OC.I
• InChI: InChI=1S/C22H33N5O2.HI/c1-6-29-20-15-17(12-13-19(20)28-5)9-8-14-24-22(23-2)25-16-18-10-7-11-21(26-18)27(3)4;/h7,10-13,15H,6,8-9,14,16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: MNUCOMYMNXICFH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 109403723) is 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCc2cccc(N(C)C)n2)ccc1OC.I.

What is the InChIKey of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is MNUCOMYMNXICFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-6-29-20-15-17(12-13-19(20)28-5)9-8-14-24-22(23-2)25-16-18-10-7-11-21(26-18)27(3)4;/h7,10-13,15H,6,8-9,14,16H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109403723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).