N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C22H30IN7O — CID 111132556

About N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111132556) has the molecular formula C22H30IN7O and a molecular weight of 535.43 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111132556
• Molecular Formula: C22H30IN7O
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nnc2ccccn12)N1CCN(c2ccccc2OC)CC1.I
• InChI: InChI=1S/C22H29N7O.HI/c1-3-23-22(24-12-11-21-26-25-20-10-6-7-13-29(20)21)28-16-14-27(15-17-28)18-8-4-5-9-19(18)30-2;/h4-10,13H,3,11-12,14-17H2,1-2H3,(H,23,24);1H
• InChIKey: IHZGTPGDKVSGHR-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 70.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111132556) is N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)N1CCN(c2ccccc2OC)CC1.I.

What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is IHZGTPGDKVSGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.HI/c1-3-23-22(24-12-11-21-26-25-20-10-6-7-13-29(20)21)28-16-14-27(15-17-28)18-8-4-5-9-19(18)30-2;/h4-10,13H,3,11-12,14-17H2,1-2H3,(H,23,24);1H.

What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111132556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).