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

C20H37IN6O — CID 111734444

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

N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734444) has the molecular formula C20H37IN6O and a molecular weight of 504.46 g/mol. Its IUPAC name is N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111734444
• Molecular Formula: C20H37IN6O
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(CC(C)C)C1.I
• InChI: InChI=1S/C20H36N6O.HI/c1-4-21-19(24-13-9-17(15-24)14-16(2)3)22-10-7-12-26-20(27)25-11-6-5-8-18(25)23-26;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
• InChIKey: RFQFEKAFJOCZCS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	2.72
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-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111734444) is N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(CC(C)C)C1.I.

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

The InChIKey is RFQFEKAFJOCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O.HI/c1-4-21-19(24-13-9-17(15-24)14-16(2)3)22-10-7-12-26-20(27)25-11-6-5-8-18(25)23-26;/h16-17H,4-15H2,1-3H3,(H,21,22);1H.

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

N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).