N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

C20H21BrFN3O4 — CID 4552936

IUPACN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(Br)c1OCC
InChIInChI=1S/C20H21BrFN3O4/c1-3-28-17-10-13(9-16(21)20(17)29-4-2)12-23-25-19(27)11-18(26)24-15-7-5-14(22)6-8-15/h5-10,12H,3-4,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyIKVICILIFXIZMR-UHFFFAOYSA-N
MW466.31 g/mol
LogP3.86
Rot. Bonds9

About N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (PubChem CID 4552936) has the molecular formula C20H21BrFN3O4 and a molecular weight of 466.31 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
PubChem CID4552936
Molecular FormulaC20H21BrFN3O4
Molecular Weight466.31 g/mol
Exact Mass465.07
IUPAC NameN'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(Br)c1OCC
InChIInChI=1S/C20H21BrFN3O4/c1-3-28-17-10-13(9-16(21)20(17)29-4-2)12-23-25-19(27)11-18(26)24-15-7-5-14(22)6-8-15/h5-10,12H,3-4,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyIKVICILIFXIZMR-UHFFFAOYSA-N
XLogP3.86
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 53.86
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-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4238343
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4002096
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide (CID 4552936) is N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc(Br)c1OCC.
What is the InChIKey of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
The InChIKey is IKVICILIFXIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O4/c1-3-28-17-10-13(9-16(21)20(17)29-4-2)12-23-25-19(27)11-18(26)24-15-7-5-14(22)6-8-15/h5-10,12H,3-4,11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide?
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide has a molecular weight of 466.31 g/mol, XLogP of 3.86, 9 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-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 4552936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).