2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C22H25FIN5O2 — CID 111590706

IUPAC2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C22H24FN5O2.HI/c1-3-24-22(26-13-20(29)27-18-6-4-5-17(23)11-18)25-12-19-14-30-21(28-19)16-9-7-15(2)8-10-16;/h4-11,14H,3,12-13H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyYUONMXKSIQDLTJ-UHFFFAOYSA-N
MW537.38 g/mol
LogP4.10
Rot. Bonds7

About 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111590706) has the molecular formula C22H25FIN5O2 and a molecular weight of 537.38 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111590706
Molecular FormulaC22H25FIN5O2
Molecular Weight537.38 g/mol
Exact Mass537.10
IUPAC Name2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C22H24FN5O2.HI/c1-3-24-22(26-13-20(29)27-18-6-4-5-17(23)11-18)25-12-19-14-30-21(28-19)16-9-7-15(2)8-10-16;/h4-11,14H,3,12-13H2,1-2H3,(H,27,29)(H2,24,25,26);1H
InChIKeyYUONMXKSIQDLTJ-UHFFFAOYSA-N
XLogP4.10
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.38
LogP ≤ 54.10
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

N-(3-ethylphenyl)-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111553255
2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111954643
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111846352
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111590978
N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111552344
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364702
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111590706) is 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC(=O)Nc1cccc(F)c1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is YUONMXKSIQDLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2.HI/c1-3-24-22(26-13-20(29)27-18-6-4-5-17(23)11-18)25-12-19-14-30-21(28-19)16-9-7-15(2)8-10-16;/h4-11,14H,3,12-13H2,1-2H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 537.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111590706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).