1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

C19H28IN5O4 — CID 111663500

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111663500) has the molecular formula C19H28IN5O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111663500
• Molecular Formula: C19H28IN5O4
• Molecular Weight: 517.37 g/mol
• Exact Mass: 517.12
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCNc1ccccc1[N+](=O)[O-].I
• InChI: InChI=1S/C19H27N5O4.HI/c1-4-20-18(23-13-19(3,25)17-10-9-14(2)28-17)22-12-11-21-15-7-5-6-8-16(15)24(26)27;/h5-10,21,25H,4,11-13H2,1-3H3,(H2,20,22,23);1H
• InChIKey: IOJAKVTZIRXEOV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
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-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide (CID 111663500) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCNc1ccccc1[N+](=O)[O-].I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

The InChIKey is IOJAKVTZIRXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4.HI/c1-4-20-18(23-13-19(3,25)17-10-9-14(2)28-17)22-12-11-21-15-7-5-6-8-16(15)24(26)27;/h5-10,21,25H,4,11-13H2,1-3H3,(H2,20,22,23);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 517.37 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111663500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).