1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C23H33IN4O3 — CID 111564746

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111564746) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111564746
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc(CN/C(=N\C)NCc2cccc(OC)c2OC2CCCC2)ccn1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-4-29-21-14-17(12-13-25-21)15-26-23(24-2)27-16-18-8-7-11-20(28-3)22(18)30-19-9-5-6-10-19;/h7-8,11-14,19H,4-6,9-10,15-16H2,1-3H3,(H2,24,26,27);1H
• InChIKey: XUEZXSNNTLJDOJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	4.29
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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111564746) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N\C)NCc2cccc(OC)c2OC2CCCC2)ccn1.I.

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

The InChIKey is XUEZXSNNTLJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-29-21-14-17(12-13-25-21)15-26-23(24-2)27-16-18-8-7-11-20(28-3)22(18)30-19-9-5-6-10-19;/h7-8,11-14,19H,4-6,9-10,15-16H2,1-3H3,(H2,24,26,27);1H.

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

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.29, 9 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]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111564746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).