N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H28IN7O2 — CID 111168538

About N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168538) has the molecular formula C22H28IN7O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111168538
• Molecular Formula: C22H28IN7O2
• Molecular Weight: 549.42 g/mol
• Exact Mass: 549.13
• IUPAC Name: N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C22H27N7O2.HI/c1-3-23-22(28-12-10-27(11-13-28)21(30)19-5-4-14-31-19)26-16-18-6-7-20(25-15-18)29-9-8-24-17(29)2;/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,23,26);1H
• InChIKey: RLIKRFSDAFJQRW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	2.71
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-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111168538) is N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is RLIKRFSDAFJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2.HI/c1-3-23-22(28-12-10-27(11-13-28)21(30)19-5-4-14-31-19)26-16-18-6-7-20(25-15-18)29-9-8-24-17(29)2;/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,23,26);1H.

What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).