1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C21H36IN7O — CID 111698413

About 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111698413) has the molecular formula C21H36IN7O and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111698413
• Molecular Formula: C21H36IN7O
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.20
• IUPAC Name: 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCC(c1cccc(OC)c1)N(CC)CC.I
• InChI: InChI=1S/C21H35N7O.HI/c1-6-20-26-25-16-28(20)13-12-23-21(22-4)24-15-19(27(7-2)8-3)17-10-9-11-18(14-17)29-5;/h9-11,14,16,19H,6-8,12-13,15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: GVYXZNWFNNZLIX-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111698413) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCC(c1cccc(OC)c1)N(CC)CC.I.

What is the InChIKey of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is GVYXZNWFNNZLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O.HI/c1-6-20-26-25-16-28(20)13-12-23-21(22-4)24-15-19(27(7-2)8-3)17-10-9-11-18(14-17)29-5;/h9-11,14,16,19H,6-8,12-13,15H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111698413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).