N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H29F3IN5O4 — CID 109377316

About N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377316) has the molecular formula C19H29F3IN5O4 and a molecular weight of 575.37 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377316
• Molecular Formula: C19H29F3IN5O4
• Molecular Weight: 575.37 g/mol
• Exact Mass: 575.12
• IUPAC Name: N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1ccc([N+](=O)[O-])cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C19H28F3N5O4.HI/c1-3-23-18(26-10-8-25(9-11-26)14(2)19(20,21)22)24-12-16(28)13-31-17-6-4-15(5-7-17)27(29)30;/h4-7,14,16,28H,3,8-13H2,1-2H3,(H,23,24);1H
• InChIKey: UJFBRBSJIPRKGM-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 103.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.37
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
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-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377316) is N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc([N+](=O)[O-])cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is UJFBRBSJIPRKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O4.HI/c1-3-23-18(26-10-8-25(9-11-26)14(2)19(20,21)22)24-12-16(28)13-31-17-6-4-15(5-7-17)27(29)30;/h4-7,14,16,28H,3,8-13H2,1-2H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 575.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).