N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C23H36IN7 — CID 111493017

About N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111493017) has the molecular formula C23H36IN7 and a molecular weight of 537.49 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111493017
• Molecular Formula: C23H36IN7
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCc1nncn1CC/N=C(/NC1CCN(Cc2ccccc2)CC1)N1CCCC1.I
• InChI: InChI=1S/C23H35N7.HI/c1-2-22-27-25-19-30(22)17-12-24-23(29-13-6-7-14-29)26-21-10-15-28(16-11-21)18-20-8-4-3-5-9-20;/h3-5,8-9,19,21H,2,6-7,10-18H2,1H3,(H,24,26);1H
• InChIKey: CUNNKAJTTIUTQZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111493017) is N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCc1nncn1CC/N=C(/NC1CCN(Cc2ccccc2)CC1)N1CCCC1.I.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is CUNNKAJTTIUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7.HI/c1-2-22-27-25-19-30(22)17-12-24-23(29-13-6-7-14-29)26-21-10-15-28(16-11-21)18-20-8-4-3-5-9-20;/h3-5,8-9,19,21H,2,6-7,10-18H2,1H3,(H,24,26);1H.

What are the key properties of N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111493017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).