3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide

C18H30FIN4O3S — CID 109446038

IUPAC3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(C)(C)C(=O)NC.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-6-21-17(23-12-18(2,3)16(24)20-4)22-10-14-9-15(19)8-7-13(14)11-27(5,25)26;/h7-9H,6,10-12H2,1-5H3,(H,20,24)(H2,21,22,23);1H
InChIKeyACUHHPMDBGPGBP-UHFFFAOYSA-N
MW528.43 g/mol
LogP1.82
Rot. Bonds8

About 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide

3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide (PubChem CID 109446038) has the molecular formula C18H30FIN4O3S and a molecular weight of 528.43 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
PubChem CID109446038
Molecular FormulaC18H30FIN4O3S
Molecular Weight528.43 g/mol
Exact Mass528.11
IUPAC Name3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(C)(C)C(=O)NC.I
InChIInChI=1S/C18H29FN4O3S.HI/c1-6-21-17(23-12-18(2,3)16(24)20-4)22-10-14-9-15(19)8-7-13(14)11-27(5,25)26;/h7-9H,6,10-12H2,1-5H3,(H,20,24)(H2,21,22,23);1H
InChIKeyACUHHPMDBGPGBP-UHFFFAOYSA-N
XLogP1.82
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445476
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide (CID 109446038) is 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(C)(C)C(=O)NC.I.
What is the InChIKey of 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide?
The InChIKey is ACUHHPMDBGPGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O3S.HI/c1-6-21-17(23-12-18(2,3)16(24)20-4)22-10-14-9-15(19)8-7-13(14)11-27(5,25)26;/h7-9H,6,10-12H2,1-5H3,(H,20,24)(H2,21,22,23);1H.
What are the key properties of 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide has a molecular weight of 528.43 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide is sourced from PubChem (CID 109446038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).