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

C25H24FN3O3 — CID 6022276

IUPACN-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
SMILESC/C(=N/NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H24FN3O3/c1-16-10-17(2)12-23(11-16)32-15-24(30)29-28-18(3)19-6-5-9-22(14-19)27-25(31)20-7-4-8-21(26)13-20/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)/b28-18-
InChIKeyYYDASOLZZULMJR-VEILYXNESA-N
MW433.48 g/mol
LogP4.61
Rot. Bonds7

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

N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide (PubChem CID 6022276) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
PubChem CID6022276
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC NameN-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
SMILESC/C(=N/NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C25H24FN3O3/c1-16-10-17(2)12-23(11-16)32-15-24(30)29-28-18(3)19-6-5-9-22(14-19)27-25(31)20-7-4-8-21(26)13-20/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)/b28-18-
InChIKeyYYDASOLZZULMJR-VEILYXNESA-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

N-[4-[N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 1376060
2-fluoro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6015269
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 4087399
4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
N-[4-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylbenzamide
CID 5433101
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 5007184
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167723
N-[(E)-1-(3-fluorophenyl)ethylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 18285959
N-[3-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 1316241
N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide
CID 3419303
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9240501
2-(3,5-dimethylphenoxy)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]acetamide
CID 135674748

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide (CID 6022276) is N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide is C/C(=N/NC(=O)COc1cc(C)cc(C)c1)c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The InChIKey is YYDASOLZZULMJR-VEILYXNESA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-16-10-17(2)12-23(11-16)32-15-24(30)29-28-18(3)19-6-5-9-22(14-19)27-25(31)20-7-4-8-21(26)13-20/h4-14H,15H2,1-3H3,(H,27,31)(H,29,30)/b28-18-.
What are the key properties of N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-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-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 6022276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).