N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C23H29IN4O4 — CID 111263422

About N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111263422) has the molecular formula C23H29IN4O4 and a molecular weight of 552.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
• PubChem CID: 111263422
• Molecular Formula: C23H29IN4O4
• Molecular Weight: 552.41 g/mol
• Exact Mass: 552.12
• IUPAC Name: N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1ccc([N+](=O)[O-])cc1)N1CC=C(c2ccccc2)CC1.I
• InChI: InChI=1S/C23H28N4O4.HI/c1-2-24-23(26-14-12-19(13-15-26)18-6-4-3-5-7-18)25-16-21(28)17-31-22-10-8-20(9-11-22)27(29)30;/h3-12,21,28H,2,13-17H2,1H3,(H,24,25);1H
• InChIKey: VGHXZWJXTIIHJZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 100.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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'}, {'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-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111263422) is N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc([N+](=O)[O-])cc1)N1CC=C(c2ccccc2)CC1.I.

What is the InChIKey of N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

The InChIKey is VGHXZWJXTIIHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.HI/c1-2-24-23(26-14-12-19(13-15-26)18-6-4-3-5-7-18)25-16-21(28)17-31-22-10-8-20(9-11-22)27(29)30;/h3-12,21,28H,2,13-17H2,1H3,(H,24,25);1H.

What are the key properties of N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 552.41 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-hydroxy-3-(4-nitrophenoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111263422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).