2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H37IN6O2 — CID 110039692

About 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039692) has the molecular formula C22H37IN6O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110039692
• Molecular Formula: C22H37IN6O2
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.20
• IUPAC Name: 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCNC(=O)CN1CCC(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CC1.I
• InChI: InChI=1S/C22H36N6O2.HI/c1-4-12-23-20(29)17-28-13-10-19(11-14-28)26-22(25-16-21(30)27(2)3)24-15-18-8-6-5-7-9-18;/h5-9,19H,4,10-17H2,1-3H3,(H,23,29)(H2,24,25,26);1H
• InChIKey: QEWDOUKKODZRBM-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 89.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039692) is 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CC1.I.

What is the InChIKey of 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is QEWDOUKKODZRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2.HI/c1-4-12-23-20(29)17-28-13-10-19(11-14-28)26-22(25-16-21(30)27(2)3)24-15-18-8-6-5-7-9-18;/h5-9,19H,4,10-17H2,1-3H3,(H,23,29)(H2,24,25,26);1H.

What are the key properties of 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).