3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C20H28IN5O5S — CID 111281362

About 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111281362) has the molecular formula C20H28IN5O5S and a molecular weight of 577.45 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111281362
• Molecular Formula: C20H28IN5O5S
• Molecular Weight: 577.45 g/mol
• Exact Mass: 577.09
• IUPAC Name: 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1ccccc1OC.I
• InChI: InChI=1S/C20H27N5O5S.HI/c1-4-21-20(24(2)15-16-8-5-6-11-19(16)30-3)22-12-13-23-31(28,29)18-10-7-9-17(14-18)25(26)27;/h5-11,14,23H,4,12-13,15H2,1-3H3,(H,21,22);1H
• InChIKey: MUJDHFSNEPDADP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 126.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111281362) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1ccccc1OC.I.

What is the InChIKey of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is MUJDHFSNEPDADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S.HI/c1-4-21-20(24(2)15-16-8-5-6-11-19(16)30-3)22-12-13-23-31(28,29)18-10-7-9-17(14-18)25(26)27;/h5-11,14,23H,4,12-13,15H2,1-3H3,(H,21,22);1H.

What are the key properties of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 577.45 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).