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

C21H32N6 — CID 110948920

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

1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 110948920) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 110948920
• Molecular Formula: C21H32N6
• Molecular Weight: 368.53 g/mol
• Exact Mass: 368.27
• IUPAC Name: 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)NC(C)c1ccccc1
• InChI: InChI=1S/C21H32N6/c1-3-22-21(24-17(2)18-11-6-4-7-12-18)23-15-10-14-20-26-25-19-13-8-5-9-16-27(19)20/h4,6-7,11-12,17H,3,5,8-10,13-16H2,1-2H3,(H2,22,23,24)
• InChIKey: ZVMBKPMFIQUXRI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.53
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 110948920) is 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCN/C(=N\CCCc1nnc2n1CCCCC2)NC(C)c1ccccc1.

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

The InChIKey is ZVMBKPMFIQUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-3-22-21(24-17(2)18-11-6-4-7-12-18)23-15-10-14-20-26-25-19-13-8-5-9-16-27(19)20/h4,6-7,11-12,17H,3,5,8-10,13-16H2,1-2H3,(H2,22,23,24).

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

1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 110948920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).