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

C24H40IN7 — CID 111330623

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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111330623) has the molecular formula C24H40IN7 and a molecular weight of 553.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111330623
• Molecular Formula: C24H40IN7
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)NCCN(CC)c1cccc(C)c1.I
• InChI: InChI=1S/C24H39N7.HI/c1-4-25-24(27-16-18-30(5-2)21-12-9-11-20(3)19-21)26-15-10-14-23-29-28-22-13-7-6-8-17-31(22)23;/h9,11-12,19H,4-8,10,13-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: WTZQAONAXKBMAV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	3.95
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-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111330623) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[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 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)NCCN(CC)c1cccc(C)c1.I.

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

The InChIKey is WTZQAONAXKBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7.HI/c1-4-25-24(27-16-18-30(5-2)21-12-9-11-20(3)19-21)26-15-10-14-23-29-28-22-13-7-6-8-17-31(22)23;/h9,11-12,19H,4-8,10,13-18H2,1-3H3,(H2,25,26,27);1H.

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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[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 553.54 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[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 111330623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).