2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C23H38IN5O2 — CID 111348417

About 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348417) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348417
• Molecular Formula: C23H38IN5O2
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCN1CCCCCC1=O.I
• InChI: InChI=1S/C23H37N5O2.HI/c1-2-24-23(26-13-8-16-28-15-7-3-4-11-22(28)29)27-18-19-12-14-25-21(17-19)30-20-9-5-6-10-20;/h12,14,17,20H,2-11,13,15-16,18H2,1H3,(H2,24,26,27);1H
• InChIKey: SSWIAFQSAZRAQB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	3.87
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-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348417) is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCN1CCCCCC1=O.I.

What is the InChIKey of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is SSWIAFQSAZRAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-2-24-23(26-13-8-16-28-15-7-3-4-11-22(28)29)27-18-19-12-14-25-21(17-19)30-20-9-5-6-10-20;/h12,14,17,20H,2-11,13,15-16,18H2,1H3,(H2,24,26,27);1H.

What are the key properties of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).