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

C25H39N7 — CID 110986358

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 110986358) has the molecular formula C25H39N7 and a molecular weight of 437.64 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 110986358
• Molecular Formula: C25H39N7
• Molecular Weight: 437.64 g/mol
• Exact Mass: 437.33
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-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)NC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C25H39N7/c1-2-26-25(27-16-9-13-24-30-29-23-12-7-4-8-17-32(23)24)28-22-14-18-31(19-15-22)20-21-10-5-3-6-11-21/h3,5-6,10-11,22H,2,4,7-9,12-20H2,1H3,(H2,26,27,28)
• InChIKey: OBTJWGKASDSMPT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.64
LogP ≤ 5	3.16
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 110986358) is 1-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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)NC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-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 OBTJWGKASDSMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7/c1-2-26-25(27-16-9-13-24-30-29-23-12-7-4-8-17-32(23)24)28-22-14-18-31(19-15-22)20-21-10-5-3-6-11-21/h3,5-6,10-11,22H,2,4,7-9,12-20H2,1H3,(H2,26,27,28).

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

1-(1-benzylpiperidin-4-yl)-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 437.64 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-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 110986358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).