N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C21H38IN5O2 — CID 111775011

About N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111775011) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
• PubChem CID: 111775011
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCCCC1)NCCCNC(=O)c1occc1C.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-5-22-20(25-16-21(3,4)26-13-7-6-8-14-26)24-12-9-11-23-19(27)18-17(2)10-15-28-18;/h10,15H,5-9,11-14,16H2,1-4H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: MMXZSPSIUZCDMP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 81.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111775011) is N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCCNC(=O)c1occc1C.I.

What is the InChIKey of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

The InChIKey is MMXZSPSIUZCDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-5-22-20(25-16-21(3,4)26-13-7-6-8-14-26)24-12-9-11-23-19(27)18-17(2)10-15-28-18;/h10,15H,5-9,11-14,16H2,1-4H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?

N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111775011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).