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

C23H36IN5O2 — CID 109403719

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 109403719) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109403719
• Molecular Formula: C23H36IN5O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(N(C)C)n1)NCCCc1ccc(OC)c(OCC)c1.I
• InChI: InChI=1S/C23H35N5O2.HI/c1-6-24-23(26-17-19-11-8-12-22(27-19)28(3)4)25-15-9-10-18-13-14-20(29-5)21(16-18)30-7-2;/h8,11-14,16H,6-7,9-10,15,17H2,1-5H3,(H2,24,25,26);1H
• InChIKey: RTKUYDWJPLOMIW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	3.86
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 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide (CID 109403719) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCCc1ccc(OC)c(OCC)c1.I.

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

The InChIKey is RTKUYDWJPLOMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-6-24-23(26-17-19-11-8-12-22(27-19)28(3)4)25-15-9-10-18-13-14-20(29-5)21(16-18)30-7-2;/h8,11-14,16H,6-7,9-10,15,17H2,1-5H3,(H2,24,25,26);1H.

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109403719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).