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

C24H37IN6O — CID 109426087

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

N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109426087) has the molecular formula C24H37IN6O and a molecular weight of 552.51 g/mol. Its IUPAC name is N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109426087
• Molecular Formula: C24H37IN6O
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(Oc2ccccc2)CC1.I
• InChI: InChI=1S/C24H36N6O.HI/c1-2-25-24(29-18-14-21(15-19-29)31-20-10-5-3-6-11-20)26-16-9-13-23-28-27-22-12-7-4-8-17-30(22)23;/h3,5-6,10-11,21H,2,4,7-9,12-19H2,1H3,(H,25,26);1H
• InChIKey: NDTXHOGERSRTAA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
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 N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 109426087) is N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(Oc2ccccc2)CC1.I.

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

The InChIKey is NDTXHOGERSRTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O.HI/c1-2-25-24(29-18-14-21(15-19-29)31-20-10-5-3-6-11-20)26-16-9-13-23-28-27-22-12-7-4-8-17-30(22)23;/h3,5-6,10-11,21H,2,4,7-9,12-19H2,1H3,(H,25,26);1H.

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

N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 552.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).