1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

C24H42IN5O2 — CID 111657273

About 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111657273) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111657273
• Molecular Formula: C24H42IN5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.24
• IUPAC Name: 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCCCN1Cc1ccccc1.I
• InChI: InChI=1S/C24H41N5O2.HI/c1-3-25-23(27-19-24(2,30)20-28-13-15-31-16-14-28)26-17-22-11-7-8-12-29(22)18-21-9-5-4-6-10-21;/h4-6,9-10,22,30H,3,7-8,11-20H2,1-2H3,(H2,25,26,27);1H
• InChIKey: MIJGVVSCNHFTFK-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	2.30
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 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111657273) is 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCCCN1Cc1ccccc1.I.

What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is MIJGVVSCNHFTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-3-25-23(27-19-24(2,30)20-28-13-15-31-16-14-28)26-17-22-11-7-8-12-29(22)18-21-9-5-4-6-10-21;/h4-6,9-10,22,30H,3,7-8,11-20H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111657273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).