1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C19H33IN6O3 — CID 111314311

About 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111314311) has the molecular formula C19H33IN6O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111314311
• Molecular Formula: C19H33IN6O3
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCCNc1ccc([N+](=O)[O-])cc1.I
• InChI: InChI=1S/C19H32N6O3.HI/c1-4-20-18(23-15-19(2,3)24-11-13-28-14-12-24)22-10-9-21-16-5-7-17(8-6-16)25(26)27;/h5-8,21H,4,9-15H2,1-3H3,(H2,20,22,23);1H
• InChIKey: KUZKWOZZBXTFRH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
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 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111314311) is 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCNc1ccc([N+](=O)[O-])cc1.I.

What is the InChIKey of 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The InChIKey is KUZKWOZZBXTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3.HI/c1-4-20-18(23-15-19(2,3)24-11-13-28-14-12-24)22-10-9-21-16-5-7-17(8-6-16)25(26)27;/h5-8,21H,4,9-15H2,1-3H3,(H2,20,22,23);1H.

What are the key properties of 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111314311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).