N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

C22H23BrF3N3O4 — CID 4288466

IUPACN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC
InChIInChI=1S/C22H23BrF3N3O4/c1-3-32-18-11-14(10-17(23)21(18)33-4-2)13-27-29-20(31)9-8-19(30)28-16-7-5-6-15(12-16)22(24,25)26/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPIAYAAIYHOGZOR-UHFFFAOYSA-N
MW530.34 g/mol
LogP5.13
Rot. Bonds10

About N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (PubChem CID 4288466) has the molecular formula C22H23BrF3N3O4 and a molecular weight of 530.34 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
PubChem CID4288466
Molecular FormulaC22H23BrF3N3O4
Molecular Weight530.34 g/mol
Exact Mass529.08
IUPAC NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC
InChIInChI=1S/C22H23BrF3N3O4/c1-3-32-18-11-14(10-17(23)21(18)33-4-2)13-27-29-20(31)9-8-19(30)28-16-7-5-6-15(12-16)22(24,25)26/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyPIAYAAIYHOGZOR-UHFFFAOYSA-N
XLogP5.13
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.34
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4660624
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135765596
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide (CID 4288466) is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC.
What is the InChIKey of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is PIAYAAIYHOGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N3O4/c1-3-32-18-11-14(10-17(23)21(18)33-4-2)13-27-29-20(31)9-8-19(30)28-16-7-5-6-15(12-16)22(24,25)26/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide?
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 530.34 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 4288466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).