N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

C23H19BrFN3O4 — CID 3639594

IUPACN-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C23H19BrFN3O4/c1-31-18-6-4-5-15(12-18)23(30)28-26-13-16-11-17(24)9-10-21(16)32-14-22(29)27-20-8-3-2-7-19(20)25/h2-13H,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyUMKFTADUPCKNIJ-UHFFFAOYSA-N
MW500.32 g/mol
LogP4.38
Rot. Bonds8

About N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 3639594) has the molecular formula C23H19BrFN3O4 and a molecular weight of 500.32 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
PubChem CID3639594
Molecular FormulaC23H19BrFN3O4
Molecular Weight500.32 g/mol
Exact Mass499.05
IUPAC NameN-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C23H19BrFN3O4/c1-31-18-6-4-5-15(12-18)23(30)28-26-13-16-11-17(24)9-10-21(16)32-14-22(29)27-20-8-3-2-7-19(20)25/h2-13H,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyUMKFTADUPCKNIJ-UHFFFAOYSA-N
XLogP4.38
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 54.38
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'}

Analyze N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126259967
N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126277150
3-methoxy-N-[(E)-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126267926
4-bromo-N-[[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 4279816
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126266935
N-[(E)-[3,5-dibromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126267400
N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126157361
N-[(Z)-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126020010
N-[(E)-[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 126273932
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (CID 3639594) is N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2F)c1.
What is the InChIKey of N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The InChIKey is UMKFTADUPCKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O4/c1-31-18-6-4-5-15(12-18)23(30)28-26-13-16-11-17(24)9-10-21(16)32-14-22(29)27-20-8-3-2-7-19(20)25/h2-13H,14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 500.32 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 3639594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).