3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H26FN5O2 — CID 111634257

IUPAC3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H26FN5O2/c1-25-21(30)18-5-3-4-16(14-18)10-12-27-23(26-2)28-13-11-20-15-31-22(29-20)17-6-8-19(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyGEZNZEUDXVAOGJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.79
Rot. Bonds8

About 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634257) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634257
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H26FN5O2/c1-25-21(30)18-5-3-4-16(14-18)10-12-27-23(26-2)28-13-11-20-15-31-22(29-20)17-6-8-19(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyGEZNZEUDXVAOGJ-UHFFFAOYSA-N
XLogP2.79
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.79
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'}

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Related Compounds

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
N-methyl-3-[2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]ethyl]benzamide
CID 71858009
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939873
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
3-[2-[[N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633896
N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382972
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634257) is 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is GEZNZEUDXVAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-25-21(30)18-5-3-4-16(14-18)10-12-27-23(26-2)28-13-11-20-15-31-22(29-20)17-6-8-19(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,25,30)(H2,26,27,28).
What are the key properties of 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 423.49 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).