1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C24H35IN4O3 — CID 111564738

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111564738) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 111564738
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCn1ccccc1=O)NCc1cccc(OC)c1OC1CCCC1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-25-24(26-15-6-8-17-28-16-7-5-14-22(28)29)27-18-19-10-9-13-21(30-2)23(19)31-20-11-3-4-12-20;/h5,7,9-10,13-14,16,20H,3-4,6,8,11-12,15,17-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: QLARFFFBJKZUBA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.94
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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111564738) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccccc1=O)NCc1cccc(OC)c1OC1CCCC1.I.

What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is QLARFFFBJKZUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-25-24(26-15-6-8-17-28-16-7-5-14-22(28)29)27-18-19-10-9-13-21(30-2)23(19)31-20-11-3-4-12-20;/h5,7,9-10,13-14,16,20H,3-4,6,8,11-12,15,17-18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111564738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).