1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

C20H29IN4O3 — CID 111202879

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111202879) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111202879
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OC(C)C)nc1)NCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-14(2)27-19-9-7-16(12-22-19)13-24-20(21-3)23-11-15-6-8-17(25-4)18(10-15)26-5;/h6-10,12,14H,11,13H2,1-5H3,(H2,21,23,24);1H
• InChIKey: QAKSWVBVLAKJPF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	3.37
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111202879) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC(C)C)nc1)NCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is QAKSWVBVLAKJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-14(2)27-19-9-7-16(12-22-19)13-24-20(21-3)23-11-15-6-8-17(25-4)18(10-15)26-5;/h6-10,12,14H,11,13H2,1-5H3,(H2,21,23,24);1H.

What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).