1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O2 — CID 111389678

About 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111389678) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111389678
• Molecular Formula: C25H37IN4O2
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCc1cc(C)ccc1OC.I
• InChI: InChI=1S/C25H36N4O2.HI/c1-4-26-25(27-11-10-23-16-20(2)8-9-24(23)30-3)28-18-21-6-5-7-22(17-21)19-29-12-14-31-15-13-29;/h5-9,16-17H,4,10-15,18-19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: TZMGAOBXTZJEKU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 58.12 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	552.50
LogP ≤ 5	3.75
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-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111389678) is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCc1cc(C)ccc1OC.I.

What is the InChIKey of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is TZMGAOBXTZJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-4-26-25(27-11-10-23-16-20(2)8-9-24(23)30-3)28-18-21-6-5-7-22(17-21)19-29-12-14-31-15-13-29;/h5-9,16-17H,4,10-15,18-19H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.75, 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-methoxy-5-methylphenyl)ethyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111389678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).