2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C25H42IN7 — CID 111010906

About 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111010906) has the molecular formula C25H42IN7 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111010906
• Molecular Formula: C25H42IN7
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.25
• IUPAC Name: 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C25H41N7.HI/c1-4-26-25(28-20-22(31(5-2)6-3)21-14-9-7-10-15-21)27-18-13-17-24-30-29-23-16-11-8-12-19-32(23)24;/h7,9-10,14-15,22H,4-6,8,11-13,16-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: GJAZUHGQSJUWDO-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	4.19
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 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111010906) is 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N(CC)CC)NCCCc1nnc2n1CCCCC2.I.

What is the InChIKey of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is GJAZUHGQSJUWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7.HI/c1-4-26-25(28-20-22(31(5-2)6-3)21-14-9-7-10-15-21)27-18-13-17-24-30-29-23-16-11-8-12-19-32(23)24;/h7,9-10,14-15,22H,4-6,8,11-13,16-20H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 567.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111010906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).