1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H35IN4O2 — CID 111881580

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111881580) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111881580
• Molecular Formula: C24H35IN4O2
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCOc1ccccc1CN/C(=N\C)NCc1cccc(CN2CCOC(C)C2)c1.I
• InChI: InChI=1S/C24H34N4O2.HI/c1-4-29-23-11-6-5-10-22(23)16-27-24(25-3)26-15-20-8-7-9-21(14-20)18-28-12-13-30-19(2)17-28;/h5-11,14,19H,4,12-13,15-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: VGDPPYVPCAGSTH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	3.79
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-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111881580) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCc1cccc(CN2CCOC(C)C2)c1.I.

What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is VGDPPYVPCAGSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-4-29-23-11-6-5-10-22(23)16-27-24(25-3)26-15-20-8-7-9-21(14-20)18-28-12-13-30-19(2)17-28;/h5-11,14,19H,4,12-13,15-18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111881580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).