1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

C24H37IN4O2 — CID 111690991

About 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111690991) has the molecular formula C24H37IN4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111690991
• Molecular Formula: C24H37IN4O2
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.20
• IUPAC Name: 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ccccc1OC(C)(C)C.I
• InChI: InChI=1S/C24H36N4O2.HI/c1-6-25-23(27-17-19-11-13-21(14-12-19)26-15-16-29-5)28-18-20-9-7-8-10-22(20)30-24(2,3)4;/h7-14,26H,6,15-18H2,1-5H3,(H2,25,27,28);1H
• InChIKey: WUUVKTGPJFDPGL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 66.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (CID 111690991) is 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(NCCOC)cc1)NCc1ccccc1OC(C)(C)C.I.

What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is WUUVKTGPJFDPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2.HI/c1-6-25-23(27-17-19-11-13-21(14-12-19)26-15-16-29-5)28-18-20-9-7-8-10-22(20)30-24(2,3)4;/h7-14,26H,6,15-18H2,1-5H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).