2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H30F3IN4O2 — CID 110045180

About 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045180) has the molecular formula C20H30F3IN4O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045180
• Molecular Formula: C20H30F3IN4O2
• Molecular Weight: 542.38 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCCC2)c(OCC(F)(F)F)c1.I
• InChI: InChI=1S/C20H29F3N4O2.HI/c1-14-8-9-15(17(10-14)29-13-20(21,22)23)11-24-19(25-12-18(28)27(2)3)26-16-6-4-5-7-16;/h8-10,16H,4-7,11-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JURDIVYNGOUUPJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	3.62
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 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045180) is 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCCC2)c(OCC(F)(F)F)c1.I.

What is the InChIKey of 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JURDIVYNGOUUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2.HI/c1-14-8-9-15(17(10-14)29-13-20(21,22)23)11-24-19(25-12-18(28)27(2)3)26-16-6-4-5-7-16;/h8-10,16H,4-7,11-13H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 542.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-cyclopentyl-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).