N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C19H26F3IN6O — CID 111863148

About N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111863148) has the molecular formula C19H26F3IN6O and a molecular weight of 538.36 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111863148
• Molecular Formula: C19H26F3IN6O
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.12
• IUPAC Name: N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCCn1cccn1.I
• InChI: InChI=1S/C19H25F3N6O.HI/c1-27(2)17(29)14-25-18(23-8-4-10-28-11-5-9-26-28)24-13-15-6-3-7-16(12-15)19(20,21)22;/h3,5-7,9,11-12H,4,8,10,13-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: LDSSUIFKEMKSTO-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111863148) is N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

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

The canonical SMILES for N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1cccc(C(F)(F)F)c1)NCCCn1cccn1.I.

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

The InChIKey is LDSSUIFKEMKSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O.HI/c1-27(2)17(29)14-25-18(23-8-4-10-28-11-5-9-26-28)24-13-15-6-3-7-16(12-15)19(20,21)22;/h3,5-7,9,11-12H,4,8,10,13-14H2,1-2H3,(H2,23,24,25);1H.

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

N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 538.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111863148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).