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

C20H29IN4O2 — CID 111277730

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111277730) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111277730
• Molecular Formula: C20H29IN4O2
• Molecular Weight: 484.38 g/mol
• Exact Mass: 484.13
• IUPAC Name: 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(OC(C)C)nc1.I
• InChI: InChI=1S/C20H28N4O2.HI/c1-15(2)26-19-10-7-17(13-23-19)14-24-20(21-4)22-11-12-25-18-8-5-16(3)6-9-18;/h5-10,13,15H,11-12,14H2,1-4H3,(H2,21,22,24);1H
• InChIKey: NHTCPDMUBYFLOM-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111277730) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(OC(C)C)nc1.I.

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

The InChIKey is NHTCPDMUBYFLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-15(2)26-19-10-7-17(13-23-19)14-24-20(21-4)22-11-12-25-18-8-5-16(3)6-9-18;/h5-10,13,15H,11-12,14H2,1-4H3,(H2,21,22,24);1H.

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111277730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).