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

C21H31IN6O3 — CID 110021264

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

N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110021264) has the molecular formula C21H31IN6O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110021264
• Molecular Formula: C21H31IN6O3
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(C)on2)CC1.I
• InChI: InChI=1S/C21H30N6O3.HI/c1-4-16(2)23-21(22-14-18-5-7-20(8-6-18)27(28)29)26-11-9-25(10-12-26)15-19-13-17(3)30-24-19;/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,22,23);1H
• InChIKey: FIEJFHIKPISEIY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	3.57
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110021264) is N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(C)on2)CC1.I.

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

The InChIKey is FIEJFHIKPISEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3.HI/c1-4-16(2)23-21(22-14-18-5-7-20(8-6-18)27(28)29)26-11-9-25(10-12-26)15-19-13-17(3)30-24-19;/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,22,23);1H.

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

N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110021264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).