2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C20H24F3IN4O — CID 111282866

IUPAC2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.I
InChIInChI=1S/C20H23F3N4O.HI/c1-4-13-5-7-14(8-6-13)12-27(3)20(24-2)25-11-17(28)26-16-10-9-15(21)18(22)19(16)23;/h5-10H,4,11-12H2,1-3H3,(H,24,25)(H,26,28);1H
InChIKeyUXUUFTKWIBHDGS-UHFFFAOYSA-N
MW520.34 g/mol
LogP3.93
Rot. Bonds6

About 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111282866) has the molecular formula C20H24F3IN4O and a molecular weight of 520.34 g/mol. Its IUPAC name is 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111282866
Molecular FormulaC20H24F3IN4O
Molecular Weight520.34 g/mol
Exact Mass520.09
IUPAC Name2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.I
InChIInChI=1S/C20H23F3N4O.HI/c1-4-13-5-7-14(8-6-13)12-27(3)20(24-2)25-11-17(28)26-16-10-9-15(21)18(22)19(16)23;/h5-10H,4,11-12H2,1-3H3,(H,24,25)(H,26,28);1H
InChIKeyUXUUFTKWIBHDGS-UHFFFAOYSA-N
XLogP3.93
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111288954
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 109484093
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9198919
2-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111285553
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111275601
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
methyl 5-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111283030
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111282866) is 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCc1ccc(CN(C)/C(=N\C)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.I.
What is the InChIKey of 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is UXUUFTKWIBHDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O.HI/c1-4-13-5-7-14(8-6-13)12-27(3)20(24-2)25-11-17(28)26-16-10-9-15(21)18(22)19(16)23;/h5-10H,4,11-12H2,1-3H3,(H,24,25)(H,26,28);1H.
What are the key properties of 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 520.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111282866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).