1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C23H33IN6O2 — CID 110987035

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 110987035) has the molecular formula C23H33IN6O2 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 110987035
• Molecular Formula: C23H33IN6O2
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.17
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H32N6O2.HI/c1-2-24-23(26-15-14-25-20-8-10-22(11-9-20)29(30)31)27-21-12-16-28(17-13-21)18-19-6-4-3-5-7-19;/h3-11,21,25H,2,12-18H2,1H3,(H2,24,26,27);1H
• InChIKey: PZWJSFOZRICUFW-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 110987035) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The InChIKey is PZWJSFOZRICUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2.HI/c1-2-24-23(26-15-14-25-20-8-10-22(11-9-20)29(30)31)27-21-12-16-28(17-13-21)18-19-6-4-3-5-7-19;/h3-11,21,25H,2,12-18H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110987035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).