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

C23H38IN7 — CID 111011138

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

1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111011138) has the molecular formula C23H38IN7 and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111011138
• Molecular Formula: C23H38IN7
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.22
• IUPAC Name: 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(c1ccccc1)N(CC)CC.I
• InChI: InChI=1S/C23H37N7.HI/c1-4-24-23(26-18-22-28-27-21-15-11-8-12-16-30(21)22)25-17-20(29(5-2)6-3)19-13-9-7-10-14-19;/h7,9-10,13-14,20H,4-6,8,11-12,15-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: CBTBGYRZBSLZTH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	3.76
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'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111011138) is 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(c1ccccc1)N(CC)CC.I.

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

The InChIKey is CBTBGYRZBSLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7.HI/c1-4-24-23(26-18-22-28-27-21-15-11-8-12-16-30(21)22)25-17-20(29(5-2)6-3)19-13-9-7-10-14-19;/h7,9-10,13-14,20H,4-6,8,11-12,15-18H2,1-3H3,(H2,24,25,26);1H.

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

1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 3.76, 9 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]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).