1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C23H32IN5O4 — CID 109387900

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 109387900) has the molecular formula C23H32IN5O4 and a molecular weight of 569.44 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109387900
• Molecular Formula: C23H32IN5O4
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.15
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
• InChI: InChI=1S/C23H31N5O4.HI/c1-4-24-23(25-16-17-7-5-6-8-22(17)28(29)30)26-18-9-11-27(12-10-18)19-13-20(31-2)15-21(14-19)32-3;/h5-8,13-15,18H,4,9-12,16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: GFBOTZJUYIWYJW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	3.95
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 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 109387900) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is GFBOTZJUYIWYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4.HI/c1-4-24-23(25-16-17-7-5-6-8-22(17)28(29)30)26-18-9-11-27(12-10-18)19-13-20(31-2)15-21(14-19)32-3;/h5-8,13-15,18H,4,9-12,16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109387900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).