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

C18H28ClIN6O — CID 111769458

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

1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111769458) has the molecular formula C18H28ClIN6O and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
• PubChem CID: 111769458
• Molecular Formula: C18H28ClIN6O
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.11
• IUPAC Name: 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
• SMILES: COCCCN/C(=N\Cc1nnc(C)n1C)NCCc1ccc(Cl)cc1.I
• InChI: InChI=1S/C18H27ClN6O.HI/c1-14-23-24-17(25(14)2)13-22-18(20-10-4-12-26-3)21-11-9-15-5-7-16(19)8-6-15;/h5-8H,4,9-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: ZSGVEXRYHHWQRI-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	2.71
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-methoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111769458) is 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)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-methoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is COCCCN/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-methoxypropyl)guanidine;hydroiodide?

The InChIKey is ZSGVEXRYHHWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O.HI/c1-14-23-24-17(25(14)2)13-22-18(20-10-4-12-26-3)21-11-9-15-5-7-16(19)8-6-15;/h5-8H,4,9-13H2,1-3H3,(H2,20,21,22);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-methoxypropyl)guanidine;hydroiodide?

1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 506.82 g/mol, XLogP of 2.71, 9 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-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111769458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).