N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C20H26F3IN4O2 — CID 111906982

About N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111906982) has the molecular formula C20H26F3IN4O2 and a molecular weight of 538.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111906982
• Molecular Formula: C20H26F3IN4O2
• Molecular Weight: 538.35 g/mol
• Exact Mass: 538.11
• IUPAC Name: N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: Cc1ccc(C(C)N/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)o1.I
• InChI: InChI=1S/C20H25F3N4O2.HI/c1-13-8-9-17(29-13)14(2)26-19(25-12-18(28)27(3)4)24-11-15-6-5-7-16(10-15)20(21,22)23;/h5-10,14H,11-12H2,1-4H3,(H2,24,25,26);1H
• InChIKey: WVAKGTGICVAJLM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.35
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111906982) is N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is Cc1ccc(C(C)N/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)o1.I.

What is the InChIKey of N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is WVAKGTGICVAJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2.HI/c1-13-8-9-17(29-13)14(2)26-19(25-12-18(28)27(3)4)24-11-15-6-5-7-16(10-15)20(21,22)23;/h5-10,14H,11-12H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 538.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111906982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).