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

C22H40N6 — CID 111608858

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

1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111608858) has the molecular formula C22H40N6 and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-3-ethyl-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-(4-cyclopentylbutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111608858
• Molecular Formula: C22H40N6
• Molecular Weight: 388.60 g/mol
• Exact Mass: 388.33
• IUPAC Name: 1-(4-cyclopentylbutyl)-3-ethyl-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)NCCCCC1CCCC1
• InChI: InChI=1S/C22H40N6/c1-2-23-22(24-16-8-7-13-19-11-5-6-12-19)25-17-10-15-21-27-26-20-14-4-3-9-18-28(20)21/h19H,2-18H2,1H3,(H2,23,24,25)
• InChIKey: ZEFPMRGIBVMATO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.60
LogP ≤ 5	3.85
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-(4-cyclopentylbutyl)-3-ethyl-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-(4-cyclopentylbutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111608858) is 1-(4-cyclopentylbutyl)-3-ethyl-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-(4-cyclopentylbutyl)-3-ethyl-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-(4-cyclopentylbutyl)-3-ethyl-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)NCCCCC1CCCC1.

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

The InChIKey is ZEFPMRGIBVMATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6/c1-2-23-22(24-16-8-7-13-19-11-5-6-12-19)25-17-10-15-21-27-26-20-14-4-3-9-18-28(20)21/h19H,2-18H2,1H3,(H2,23,24,25).

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

1-(4-cyclopentylbutyl)-3-ethyl-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 388.60 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopentylbutyl)-3-ethyl-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 111608858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).