1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H38IN5O — CID 111567742

About 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111567742) has the molecular formula C25H38IN5O and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111567742
• Molecular Formula: C25H38IN5O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCN1CCCCC1CC.I
• InChI: InChI=1S/C25H37N5O.HI/c1-3-23-9-5-7-16-29(23)18-15-27-25(26-4-2)28-19-21-11-13-22(14-12-21)20-30-17-8-6-10-24(30)31;/h6,8,10-14,17,23H,3-5,7,9,15-16,18-20H2,1-2H3,(H2,26,27,28);1H
• InChIKey: SQGDIHVYJWTYFM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 61.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111567742) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)NCCN1CCCCC1CC.I.

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

The InChIKey is SQGDIHVYJWTYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O.HI/c1-3-23-9-5-7-16-29(23)18-15-27-25(26-4-2)28-19-21-11-13-22(14-12-21)20-30-17-8-6-10-24(30)31;/h6,8,10-14,17,23H,3-5,7,9,15-16,18-20H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111567742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).