2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

C20H41IN6O3S — CID 109394292

About 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide

2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (PubChem CID 109394292) has the molecular formula C20H41IN6O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
• PubChem CID: 109394292
• Molecular Formula: C20H41IN6O3S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.20
• IUPAC Name: 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
• SMILES: CCCNC(=O)CN1CCC(N/C(=N/CC2CCN(S(C)(=O)=O)CC2)NCC)CC1.I
• InChI: InChI=1S/C20H40N6O3S.HI/c1-4-10-22-19(27)16-25-11-8-18(9-12-25)24-20(21-5-2)23-15-17-6-13-26(14-7-17)30(3,28)29;/h17-18H,4-16H2,1-3H3,(H,22,27)(H2,21,23,24);1H
• InChIKey: SSBRTLOGKGXGQA-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 106.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	0.82
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-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide?

The IUPAC name of 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide (CID 109394292) is 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide.

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

The canonical SMILES for 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is CCCNC(=O)CN1CCC(N/C(=N/CC2CCN(S(C)(=O)=O)CC2)NCC)CC1.I.

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

The InChIKey is SSBRTLOGKGXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O3S.HI/c1-4-10-22-19(27)16-25-11-8-18(9-12-25)24-20(21-5-2)23-15-17-6-13-26(14-7-17)30(3,28)29;/h17-18H,4-16H2,1-3H3,(H,22,27)(H2,21,23,24);1H.

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

2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide has a molecular weight of 572.56 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 109394292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).