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

C20H33IN6O2 — CID 111657615

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111657615) has the molecular formula C20H33IN6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111657615
• Molecular Formula: C20H33IN6O2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.17
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1nc2ccccc2[nH]1.I
• InChI: InChI=1S/C20H32N6O2.HI/c1-3-21-19(23-14-20(2,27)15-26-10-12-28-13-11-26)22-9-8-18-24-16-6-4-5-7-17(16)25-18;/h4-7,27H,3,8-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
• InChIKey: KWBCDFMXZVZMGH-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 97.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
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-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111657615) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1nc2ccccc2[nH]1.I.

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

The InChIKey is KWBCDFMXZVZMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2.HI/c1-3-21-19(23-14-20(2,27)15-26-10-12-28-13-11-26)22-9-8-18-24-16-6-4-5-7-17(16)25-18;/h4-7,27H,3,8-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111657615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).