N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H31ClIN5O2 — CID 111979868

About N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111979868) has the molecular formula C22H31ClIN5O2 and a molecular weight of 559.88 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111979868
• Molecular Formula: C22H31ClIN5O2
• Molecular Weight: 559.88 g/mol
• Exact Mass: 559.12
• IUPAC Name: N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C22H30ClN5O2.HI/c1-4-24-22(25-16-19(26(2)3)17-7-9-18(23)10-8-17)28-13-11-27(12-14-28)21(29)20-6-5-15-30-20;/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,24,25);1H
• InChIKey: BNUOMFMDWVQSHB-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111979868) is N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(c1ccc(Cl)cc1)N(C)C)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is BNUOMFMDWVQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2.HI/c1-4-24-22(25-16-19(26(2)3)17-7-9-18(23)10-8-17)28-13-11-27(12-14-28)21(29)20-6-5-15-30-20;/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,24,25);1H.

What are the key properties of N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.88 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111979868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).