1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H34IN5O — CID 111839318

About 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111839318) has the molecular formula C23H34IN5O and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111839318
• Molecular Formula: C23H34IN5O
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCc1ccc(C)nc1.I
• InChI: InChI=1S/C23H33N5O.HI/c1-3-24-23(25-11-10-20-9-8-19(2)26-16-20)27-17-21-6-4-5-7-22(21)18-28-12-14-29-15-13-28;/h4-9,16H,3,10-15,17-18H2,1-2H3,(H2,24,25,27);1H
• InChIKey: OLMXKPQZFZBMQD-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	3.14
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-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111839318) is 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCc1ccc(C)nc1.I.

What is the InChIKey of 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OLMXKPQZFZBMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O.HI/c1-3-24-23(25-11-10-20-9-8-19(2)26-16-20)27-17-21-6-4-5-7-22(21)18-28-12-14-29-15-13-28;/h4-9,16H,3,10-15,17-18H2,1-2H3,(H2,24,25,27);1H.

What are the key properties of 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111839318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).