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

C19H30ClIN6O — CID 111319457

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

1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111319457) has the molecular formula C19H30ClIN6O and a molecular weight of 520.85 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
• PubChem CID: 111319457
• Molecular Formula: C19H30ClIN6O
• Molecular Weight: 520.85 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-[1-(2-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)NC(C)c1ccccc1Cl.I
• InChI: InChI=1S/C19H29ClN6O.HI/c1-5-27-12-8-11-21-19(22-13-18-25-24-15(3)26(18)4)23-14(2)16-9-6-7-10-17(16)20;/h6-7,9-10,14H,5,8,11-13H2,1-4H3,(H2,21,22,23);1H
• InChIKey: MMJOGMGZUJCQPE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 76.36 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	520.85
LogP ≤ 5	3.62
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-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide (CID 111319457) is 1-[1-(2-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-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-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)NC(C)c1ccccc1Cl.I.

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

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

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

1-[1-(2-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 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111319457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).