N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide

C25H23FN4O5 — CID 126163320

IUPACN-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O5/c1-34-22-13-18(15-28-30-25(33)24(32)27-14-17-5-3-2-4-6-17)7-12-21(22)35-16-23(31)29-20-10-8-19(26)9-11-20/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-
InChIKeyPRNLBOPUSHNIBY-MBTHVWNTSA-N
MW478.48 g/mol
LogP2.62
Rot. Bonds9

About N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide

N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide (PubChem CID 126163320) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
PubChem CID126163320
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H23FN4O5/c1-34-22-13-18(15-28-30-25(33)24(32)27-14-17-5-3-2-4-6-17)7-12-21(22)35-16-23(31)29-20-10-8-19(26)9-11-20/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-
InChIKeyPRNLBOPUSHNIBY-MBTHVWNTSA-N
XLogP2.62
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-benzyl-N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126160542
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126174502
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257174
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126269804
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832352
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126267734
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126270578
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126257696
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126157467

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide (CID 126163320) is N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The InChIKey is PRNLBOPUSHNIBY-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-34-22-13-18(15-28-30-25(33)24(32)27-14-17-5-3-2-4-6-17)7-12-21(22)35-16-23(31)29-20-10-8-19(26)9-11-20/h2-13,15H,14,16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-15-.
What are the key properties of N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide?
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 478.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126163320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).