2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C21H31IN4O2S — CID 109420257

About 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109420257) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109420257
• Molecular Formula: C21H31IN4O2S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC2CCCC2)nc1)NCC(C)(O)c1cccs1.I
• InChI: InChI=1S/C21H30N4O2S.HI/c1-3-22-20(25-15-21(2,26)18-9-6-12-28-18)24-14-16-10-11-19(23-13-16)27-17-7-4-5-8-17;/h6,9-13,17,26H,3-5,7-8,14-15H2,1-2H3,(H2,22,24,25);1H
• InChIKey: WXHKSWGBCJIWLN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
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 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109420257) is 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC2CCCC2)nc1)NCC(C)(O)c1cccs1.I.

What is the InChIKey of 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is WXHKSWGBCJIWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-3-22-20(25-15-21(2,26)18-9-6-12-28-18)24-14-16-10-11-19(23-13-16)27-17-7-4-5-8-17;/h6,9-13,17,26H,3-5,7-8,14-15H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109420257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).