1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C21H34IN7 — CID 111010830

About 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111010830) has the molecular formula C21H34IN7 and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
• PubChem CID: 111010830
• Molecular Formula: C21H34IN7
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
• SMILES: C=CCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccccc1)N(CC)CC.I
• InChI: InChI=1S/C21H33N7.HI/c1-6-14-22-21(24-16-20-26-25-17(4)27(20)5)23-15-19(28(7-2)8-3)18-12-10-9-11-13-18;/h6,9-13,19H,1,7-8,14-16H2,2-5H3,(H2,22,23,24);1H
• InChIKey: BTACWOXQDHEVLS-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111010830) is 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccccc1)N(CC)CC.I.

What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?

The InChIKey is BTACWOXQDHEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7.HI/c1-6-14-22-21(24-16-20-26-25-17(4)27(20)5)23-15-19(28(7-2)8-3)18-12-10-9-11-13-18;/h6,9-13,19H,1,7-8,14-16H2,2-5H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?

1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 511.46 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111010830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).