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

C23H33IN6O3 — CID 111168522

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

N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168522) has the molecular formula C23H33IN6O3 and a molecular weight of 568.46 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111168522
• Molecular Formula: C23H33IN6O3
• Molecular Weight: 568.46 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C23H32N6O3.HI/c1-3-24-23(28-10-8-27(9-11-28)22(30)20-5-4-13-32-20)26-16-19-6-7-21(25-15-19)29-12-14-31-18(2)17-29;/h4-7,13,15,18H,3,8-12,14,16-17H2,1-2H3,(H,24,26);1H
• InChIKey: AVXPYCOEAZWTIB-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 86.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	2.44
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-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111168522) is N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOC(C)C2)nc1)N1CCN(C(=O)c2ccco2)CC1.I.

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

The InChIKey is AVXPYCOEAZWTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3.HI/c1-3-24-23(28-10-8-27(9-11-28)22(30)20-5-4-13-32-20)26-16-19-6-7-21(25-15-19)29-12-14-31-18(2)17-29;/h4-7,13,15,18H,3,8-12,14,16-17H2,1-2H3,(H,24,26);1H.

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

N-ethyl-4-(furan-2-carbonyl)-N'-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 568.46 g/mol, XLogP of 2.44, 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-methylmorpholin-4-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).