ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C19H31F2IN4O3 — CID 111865741

About ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111865741) has the molecular formula C19H31F2IN4O3 and a molecular weight of 528.38 g/mol. Its IUPAC name is ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
• PubChem CID: 111865741
• Molecular Formula: C19H31F2IN4O3
• Molecular Weight: 528.38 g/mol
• Exact Mass: 528.14
• IUPAC Name: ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
• SMILES: CCOC(=O)NC(CN/C(=N\C)NCc1ccccc1OC(F)F)CC(C)C.I
• InChI: InChI=1S/C19H30F2N4O3.HI/c1-5-27-19(26)25-15(10-13(2)3)12-24-18(22-4)23-11-14-8-6-7-9-16(14)28-17(20)21;/h6-9,13,15,17H,5,10-12H2,1-4H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: RXVINQJBYUHSSR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	3.73
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 ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111865741) is ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

What is the SMILES notation for ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

The canonical SMILES for ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)NCc1ccccc1OC(F)F)CC(C)C.I.

What is the InChIKey of ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

The InChIKey is RXVINQJBYUHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3.HI/c1-5-27-19(26)25-15(10-13(2)3)12-24-18(22-4)23-11-14-8-6-7-9-16(14)28-17(20)21;/h6-9,13,15,17H,5,10-12H2,1-4H3,(H,25,26)(H2,22,23,24);1H.

What are the key properties of ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 528.38 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111865741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).