2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H28FIN4O — CID 110044924

IUPAC2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1cc(F)ccc1CCN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H27FN4O.HI/c1-16-13-19(22)10-9-18(16)11-12-23-21(25-15-20(27)26(2)3)24-14-17-7-5-4-6-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyVSFZKIJTVGFVFU-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.12
Rot. Bonds7

About 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044924) has the molecular formula C21H28FIN4O and a molecular weight of 498.38 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044924
Molecular FormulaC21H28FIN4O
Molecular Weight498.38 g/mol
Exact Mass498.13
IUPAC Name2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1cc(F)ccc1CCN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H27FN4O.HI/c1-16-13-19(22)10-9-18(16)11-12-23-21(25-15-20(27)26(2)3)24-14-17-7-5-4-6-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyVSFZKIJTVGFVFU-UHFFFAOYSA-N
XLogP3.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
N,N-dimethyl-2-[[N'-[(3-methyl-4-methylsulfonylphenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 110047054
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044963
2-[[N'-benzyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111796884
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111600874
2-[[N'-benzyl-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033733

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044924) is 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is Cc1cc(F)ccc1CCN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VSFZKIJTVGFVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O.HI/c1-16-13-19(22)10-9-18(16)11-12-23-21(25-15-20(27)26(2)3)24-14-17-7-5-4-6-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 498.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).