N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide

C25H24FN3O3 — CID 3419303

IUPACN-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide
SMILESCC(=NNC(=O)COc1cc(C)ccc1C)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C25H24FN3O3/c1-16-11-12-17(2)23(13-16)32-15-24(30)29-28-18(3)19-7-6-8-20(14-19)27-25(31)21-9-4-5-10-22(21)26/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyACBYQYSTQUHHOL-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide

N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide (PubChem CID 3419303) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide
PubChem CID3419303
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC NameN-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide
SMILESCC(=NNC(=O)COc1cc(C)ccc1C)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C25H24FN3O3/c1-16-11-12-17(2)23(13-16)32-15-24(30)29-28-18(3)19-7-6-8-20(14-19)27-25(31)21-9-4-5-10-22(21)26/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyACBYQYSTQUHHOL-UHFFFAOYSA-N
XLogP4.61
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[(Z)-1-(2-fluorophenyl)ethylideneamino]acetamide
CID 7984935
2-fluoro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6015269
2-(2,5-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 958391
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7929725
2-(2,5-dimethylphenoxy)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 3303808
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164583
N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6022276
2-fluoro-N-[3-[N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 24818707
N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-2-fluorobenzamide
CID 6146725
2-(2,5-dimethylphenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 921075
2-(2,5-dimethylphenoxy)-N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 5015848
2-(2,5-dimethylphenoxy)-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 55353088

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide (CID 3419303) is N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide is CC(=NNC(=O)COc1cc(C)ccc1C)c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide?
The InChIKey is ACBYQYSTQUHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-16-11-12-17(2)23(13-16)32-15-24(30)29-28-18(3)19-7-6-8-20(14-19)27-25(31)21-9-4-5-10-22(21)26/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide?
N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide has a molecular weight of 433.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 3419303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).