2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

C22H38IN5O3 — CID 110054689

About 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (PubChem CID 110054689) has the molecular formula C22H38IN5O3 and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
• PubChem CID: 110054689
• Molecular Formula: C22H38IN5O3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
• SMILES: CCCNC(=O)CN1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C22H37N5O3.HI/c1-2-10-23-21(28)17-27-12-8-18(9-13-27)26-22(25-16-20-6-4-15-30-20)24-11-7-19-5-3-14-29-19;/h3,5,14,18,20H,2,4,6-13,15-17H2,1H3,(H,23,28)(H2,24,25,26);1H
• InChIKey: HFPUHDGYXSVKRN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The IUPAC name of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (CID 110054689) is 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

What is the SMILES notation for 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The canonical SMILES for 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/CC2CCCO2)NCCc2ccco2)CC1.I.

What is the InChIKey of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The InChIKey is HFPUHDGYXSVKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3.HI/c1-2-10-23-21(28)17-27-12-8-18(9-13-27)26-22(25-16-20-6-4-15-30-20)24-11-7-19-5-3-14-29-19;/h3,5,14,18,20H,2,4,6-13,15-17H2,1H3,(H,23,28)(H2,24,25,26);1H.

What are the key properties of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide has a molecular weight of 547.48 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 110054689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).