N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C20H20F3N3O3 — CID 5111974

IUPACN'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-2-10-29-17-8-6-14(7-9-17)13-24-26-19(28)12-18(27)25-16-5-3-4-15(11-16)20(21,22)23/h3-9,11,13H,2,10,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyPMLWLGNYCPLKPX-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.97
Rot. Bonds8

About N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 5111974) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID5111974
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3N3O3/c1-2-10-29-17-8-6-14(7-9-17)13-24-26-19(28)12-18(27)25-16-5-3-4-15(11-16)20(21,22)23/h3-9,11,13H,2,10,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyPMLWLGNYCPLKPX-UHFFFAOYSA-N
XLogP3.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126159130
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3637819
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
2-(3-propoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4733098
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3653365

Frequently Asked Questions

What is the IUPAC name of N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 5111974) is N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is CCCOc1ccc(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is PMLWLGNYCPLKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-2-10-29-17-8-6-14(7-9-17)13-24-26-19(28)12-18(27)25-16-5-3-4-15(11-16)20(21,22)23/h3-9,11,13H,2,10,12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 407.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 5111974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).