N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide

C20H20ClFN4O4 — CID 126159296

IUPACN'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN4O4/c1-12(2)24-19(28)20(29)26-23-10-13-5-3-4-6-17(13)30-11-18(27)25-14-7-8-16(22)15(21)9-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-10-
InChIKeyCIUPDBKTRBATRT-RMORIDSASA-N
MW434.86 g/mol
LogP2.47
Rot. Bonds7

About N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide

N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide (PubChem CID 126159296) has the molecular formula C20H20ClFN4O4 and a molecular weight of 434.86 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
PubChem CID126159296
Molecular FormulaC20H20ClFN4O4
Molecular Weight434.86 g/mol
Exact Mass434.12
IUPAC NameN'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN4O4/c1-12(2)24-19(28)20(29)26-23-10-13-5-3-4-6-17(13)30-11-18(27)25-14-7-8-16(22)15(21)9-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-10-
InChIKeyCIUPDBKTRBATRT-RMORIDSASA-N
XLogP2.47
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 126162680
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126156631
N'-[(Z)-[2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126176224
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126182549
N-butyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126167380
N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126276759
N-[(2R)-butan-2-yl]-N'-[(Z)-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126257777
N'-[(Z)-[2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126159885
N-(3-chlorophenyl)-N'-[(Z)-[2-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126258874
N-cyclopropyl-N'-[(Z)-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126269745
N-benzyl-N'-[(Z)-[2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126178317

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The IUPAC name of N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide (CID 126159296) is N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The canonical SMILES for N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide is CC(C)NC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The InChIKey is CIUPDBKTRBATRT-RMORIDSASA-N. The full InChI is InChI=1S/C20H20ClFN4O4/c1-12(2)24-19(28)20(29)26-23-10-13-5-3-4-6-17(13)30-11-18(27)25-14-7-8-16(22)15(21)9-14/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-10-.
What are the key properties of N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide has a molecular weight of 434.86 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide is sourced from PubChem (CID 126159296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).