N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide

C18H14ClFN4O3 — CID 3996851

IUPACN-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4O3/c19-13-9-12(10-22-24-17(25)7-8-21)5-6-16(13)27-11-18(26)23-15-4-2-1-3-14(15)20/h1-6,9-10H,7,11H2,(H,23,26)(H,24,25)
InChIKeyYRNJBRQZAQMLFZ-UHFFFAOYSA-N
MW388.79 g/mol
LogP2.86
Rot. Bonds7

About N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide

N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide (PubChem CID 3996851) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
PubChem CID3996851
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC NameN-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4O3/c19-13-9-12(10-22-24-17(25)7-8-21)5-6-16(13)27-11-18(26)23-15-4-2-1-3-14(15)20/h1-6,9-10H,7,11H2,(H,23,26)(H,24,25)
InChIKeyYRNJBRQZAQMLFZ-UHFFFAOYSA-N
XLogP2.86
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 52.86
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-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide 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)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126388835
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3912492
2-[2-chloro-4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386697
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126384549
2-[2-chloro-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 4694038
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide (CID 3996851) is N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide is N#CCC(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide?
The InChIKey is YRNJBRQZAQMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c19-13-9-12(10-22-24-17(25)7-8-21)5-6-16(13)27-11-18(26)23-15-4-2-1-3-14(15)20/h1-6,9-10H,7,11H2,(H,23,26)(H,24,25).
What are the key properties of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide?
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide has a molecular weight of 388.79 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 3996851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).