1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C21H30IN5O3 — CID 111304712

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111304712) has the molecular formula C21H30IN5O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111304712
• Molecular Formula: C21H30IN5O3
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C21H29N5O3.HI/c1-2-22-21(23-15-17-8-6-9-18(14-17)26(27)28)24-16-19(20-10-7-13-29-20)25-11-4-3-5-12-25;/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H2,22,23,24);1H
• InChIKey: ZVYQNHKTJRCWTQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	4.09
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 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111304712) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is ZVYQNHKTJRCWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.HI/c1-2-22-21(23-15-17-8-6-9-18(14-17)26(27)28)24-16-19(20-10-7-13-29-20)25-11-4-3-5-12-25;/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111304712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).