4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide

C19H35IN6O2 — CID 111959920

About 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111959920) has the molecular formula C19H35IN6O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 111959920
• Molecular Formula: C19H35IN6O2
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.19
• IUPAC Name: 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(OCC)CC1.I
• InChI: InChI=1S/C19H34N6O2.HI/c1-3-20-18(23-14-9-16(10-15-23)27-4-2)21-11-7-13-25-19(26)24-12-6-5-8-17(24)22-25;/h16H,3-15H2,1-2H3,(H,20,21);1H
• InChIKey: KNXVHIXXMGVKKQ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 111959920) is 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(OCC)CC1.I.

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

The InChIKey is KNXVHIXXMGVKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2.HI/c1-3-20-18(23-14-9-16(10-15-23)27-4-2)21-11-7-13-25-19(26)24-12-6-5-8-17(24)22-25;/h16H,3-15H2,1-2H3,(H,20,21);1H.

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

4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).