N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide

C24H32IN5O2 — CID 110053749

About N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 110053749) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110053749
• Molecular Formula: C24H32IN5O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.16
• IUPAC Name: N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: Cc1cc(CN2CCN(/C(=N/CCc3ccco3)NCCc3ccccc3)CC2)no1.I
• InChI: InChI=1S/C24H31N5O2.HI/c1-20-18-22(27-31-20)19-28-13-15-29(16-14-28)24(26-12-10-23-8-5-17-30-23)25-11-9-21-6-3-2-4-7-21;/h2-8,17-18H,9-16,19H2,1H3,(H,25,26);1H
• InChIKey: CTJHWTKUDZBLKE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	3.74
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'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide (CID 110053749) is N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide is Cc1cc(CN2CCN(/C(=N/CCc3ccco3)NCCc3ccccc3)CC2)no1.I.

What is the InChIKey of N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is CTJHWTKUDZBLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-20-18-22(27-31-20)19-28-13-15-29(16-14-28)24(26-12-10-23-8-5-17-30-23)25-11-9-21-6-3-2-4-7-21;/h2-8,17-18H,9-16,19H2,1H3,(H,25,26);1H.

What are the key properties of N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide?

N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110053749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).