N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C20H20F3N3O4 — CID 3910509

IUPACN'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCCOc1c(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cccc1OC
InChIInChI=1S/C20H20F3N3O4/c1-3-30-19-13(6-4-9-16(19)29-2)12-24-26-18(28)11-17(27)25-15-8-5-7-14(10-15)20(21,22)23/h4-10,12H,3,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyONSUKGQXJJDYCF-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.59
Rot. Bonds8

About N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 3910509) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID3910509
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC NameN'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCCOc1c(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cccc1OC
InChIInChI=1S/C20H20F3N3O4/c1-3-30-19-13(6-4-9-16(19)29-2)12-24-26-18(28)11-17(27)25-15-8-5-7-14(10-15)20(21,22)23/h4-10,12H,3,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyONSUKGQXJJDYCF-UHFFFAOYSA-N
XLogP3.59
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 5239743
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5115888
N'-[(2-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3938383
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N'-[(2-prop-2-ynoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5206380
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N-(2-chlorophenyl)-N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 5111842
ethyl 2-[2-iodo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3425498
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5244595
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 4311932
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 3910509) is N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is CCOc1c(C=NNC(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)cccc1OC.
What is the InChIKey of N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is ONSUKGQXJJDYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-3-30-19-13(6-4-9-16(19)29-2)12-24-26-18(28)11-17(27)25-15-8-5-7-14(10-15)20(21,22)23/h4-10,12H,3,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 423.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 3910509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).