2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C17H25F4IN4O — CID 111365662

IUPAC2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC(=O)N(C)C.I
InChIInChI=1S/C17H24F4N4O.HI/c1-4-5-8-22-16(24-11-15(26)25(2)3)23-10-12-6-7-13(18)9-14(12)17(19,20)21;/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyRBEJEDRISQABBM-UHFFFAOYSA-N
MW504.31 g/mol
LogP3.39
Rot. Bonds7

About 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365662) has the molecular formula C17H25F4IN4O and a molecular weight of 504.31 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365662
Molecular FormulaC17H25F4IN4O
Molecular Weight504.31 g/mol
Exact Mass504.10
IUPAC Name2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC(=O)N(C)C.I
InChIInChI=1S/C17H24F4N4O.HI/c1-4-5-8-22-16(24-11-15(26)25(2)3)23-10-12-6-7-13(18)9-14(12)17(19,20)21;/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,22,23,24);1H
InChIKeyRBEJEDRISQABBM-UHFFFAOYSA-N
XLogP3.39
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035378
2-[[N'-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034971
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842850
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111499641
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111890004

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365662) is 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RBEJEDRISQABBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N4O.HI/c1-4-5-8-22-16(24-11-15(26)25(2)3)23-10-12-6-7-13(18)9-14(12)17(19,20)21;/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 504.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).