5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide

C18H18FN3O2 — CID 100673357

IUPAC5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(C#N)c2)cc1C(N)=O
InChIInChI=1S/C18H18FN3O2/c1-11(2)24-17-6-4-14(8-15(17)18(21)23)22-10-12-3-5-16(19)13(7-12)9-20/h3-8,11,22H,10H2,1-2H3,(H2,21,23)
InChIKeyZLAPNCLCHVSAAT-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.20
Rot. Bonds6

About 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide

5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide (PubChem CID 100673357) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide
PubChem CID100673357
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(C#N)c2)cc1C(N)=O
InChIInChI=1S/C18H18FN3O2/c1-11(2)24-17-6-4-14(8-15(17)18(21)23)22-10-12-3-5-16(19)13(7-12)9-20/h3-8,11,22H,10H2,1-2H3,(H2,21,23)
InChIKeyZLAPNCLCHVSAAT-UHFFFAOYSA-N
XLogP3.20
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzamide
CID 66474208
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
CID 107936215
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide (CID 100673357) is 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(NCc2ccc(F)c(C#N)c2)cc1C(N)=O.
What is the InChIKey of 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide?
The InChIKey is ZLAPNCLCHVSAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-11(2)24-17-6-4-14(8-15(17)18(21)23)22-10-12-3-5-16(19)13(7-12)9-20/h3-8,11,22H,10H2,1-2H3,(H2,21,23).
What are the key properties of 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide?
5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide has a molecular weight of 327.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-4-fluorophenyl)methylamino]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 100673357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).