1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

C19H30ClIN6O — CID 111196531

About 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111196531) has the molecular formula C19H30ClIN6O and a molecular weight of 520.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
• PubChem CID: 111196531
• Molecular Formula: C19H30ClIN6O
• Molecular Weight: 520.85 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1ccc(Cl)cc1.I
• InChI: InChI=1S/C19H29ClN6O.HI/c1-4-27-13-5-11-21-19(23-14-18-25-24-15(2)26(18)3)22-12-10-16-6-8-17(20)9-7-16;/h6-9H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: GFYQVUXIDUFGAH-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.85
LogP ≤ 5	3.10
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (CID 111196531) is 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)NCCc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The InChIKey is GFYQVUXIDUFGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6O.HI/c1-4-27-13-5-11-21-19(23-14-18-25-24-15(2)26(18)3)22-12-10-16-6-8-17(20)9-7-16;/h6-9H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 520.85 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111196531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).