2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C26H33IN4O2 — CID 111402966

About 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111402966) has the molecular formula C26H33IN4O2 and a molecular weight of 560.48 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111402966
• Molecular Formula: C26H33IN4O2
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.16
• IUPAC Name: 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(Cn2ccccc2=O)cc1.I
• InChI: InChI=1S/C26H32N4O2.HI/c1-21(24-9-4-3-5-10-24)32-18-8-16-28-26(27-2)29-19-22-12-14-23(15-13-22)20-30-17-7-6-11-25(30)31;/h3-7,9-15,17,21H,8,16,18-20H2,1-2H3,(H2,27,28,29);1H
• InChIKey: AVYWZXWSBQMDDB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 67.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.35
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-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111402966) is 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(Cn2ccccc2=O)cc1.I.

What is the InChIKey of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

The InChIKey is AVYWZXWSBQMDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.HI/c1-21(24-9-4-3-5-10-24)32-18-8-16-28-26(27-2)29-19-22-12-14-23(15-13-22)20-30-17-7-6-11-25(30)31;/h3-7,9-15,17,21H,8,16,18-20H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?

2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111402966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).