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

C21H22ClFN4O4 — CID 126181524

IUPACN'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H22ClFN4O4/c1-13(2)10-24-20(29)21(30)27-25-11-14-4-3-5-16(8-14)31-12-19(28)26-15-6-7-18(23)17(22)9-15/h3-9,11,13H,10,12H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-11-
InChIKeyZIQQIFGPZGHWCG-GATIEOLUSA-N
MW448.88 g/mol
LogP2.72
Rot. Bonds8

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

N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (PubChem CID 126181524) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
PubChem CID126181524
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H22ClFN4O4/c1-13(2)10-24-20(29)21(30)27-25-11-14-4-3-5-16(8-14)31-12-19(28)26-15-6-7-18(23)17(22)9-15/h3-9,11,13H,10,12H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-11-
InChIKeyZIQQIFGPZGHWCG-GATIEOLUSA-N
XLogP2.72
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 52.72
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)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126160299
N'-[(Z)-[3-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126158252
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 94832281
N'-[(Z)-[3-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8990322
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126265128
N-(3-chloro-4-fluorophenyl)-2-(3-formylphenoxy)acetamide
CID 17202080
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126270674
N'-[(Z)-[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8930307
N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172433
N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266822
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126270318
N'-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126264030

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (CID 126181524) is N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The InChIKey is ZIQQIFGPZGHWCG-GATIEOLUSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-13(2)10-24-20(29)21(30)27-25-11-14-4-3-5-16(8-14)31-12-19(28)26-15-6-7-18(23)17(22)9-15/h3-9,11,13H,10,12H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-11-.
What are the key properties of N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide has a molecular weight of 448.88 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 126181524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).