1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide

C17H25IN6O4 — CID 109461705

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 109461705) has the molecular formula C17H25IN6O4 and a molecular weight of 504.33 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109461705
• Molecular Formula: C17H25IN6O4
• Molecular Weight: 504.33 g/mol
• Exact Mass: 504.10
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCn1cc([N+](=O)[O-])cn1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C17H24N6O4.HI/c1-18-17(19-7-8-22-13-15(12-20-22)23(24)25)21-14-5-3-6-16(11-14)27-10-4-9-26-2;/h3,5-6,11-13H,4,7-10H2,1-2H3,(H2,18,19,21);1H
• InChIKey: QJNMGIDSCHPRJP-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 115.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.33
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide (CID 109461705) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCn1cc([N+](=O)[O-])cn1)Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is QJNMGIDSCHPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4.HI/c1-18-17(19-7-8-22-13-15(12-20-22)23(24)25)21-14-5-3-6-16(11-14)27-10-4-9-26-2;/h3,5-6,11-13H,4,7-10H2,1-2H3,(H2,18,19,21);1H.

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 504.33 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109461705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).