1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C19H25IN4O4 — CID 109459965

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 109459965) has the molecular formula C19H25IN4O4 and a molecular weight of 500.34 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109459965
• Molecular Formula: C19H25IN4O4
• Molecular Weight: 500.34 g/mol
• Exact Mass: 500.09
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1[N+](=O)[O-])Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C19H24N4O4.HI/c1-20-19(21-14-15-7-3-4-10-18(15)23(24)25)22-16-8-5-9-17(13-16)27-12-6-11-26-2;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,20,21,22);1H
• InChIKey: LDLDYRYEHMAUJM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 109459965) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1[N+](=O)[O-])Nc1cccc(OCCCOC)c1.I.

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

The InChIKey is LDLDYRYEHMAUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.HI/c1-20-19(21-14-15-7-3-4-10-18(15)23(24)25)22-16-8-5-9-17(13-16)27-12-6-11-26-2;/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,20,21,22);1H.

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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 500.34 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109459965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).