N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide

C21H21FN4O5 — CID 126174502

IUPACN'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H21FN4O5/c1-3-10-23-20(28)21(29)26-24-12-14-4-9-17(18(11-14)30-2)31-13-19(27)25-16-7-5-15(22)6-8-16/h3-9,11-12H,1,10,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyLPBTUAOVYSCOIB-MSXFZWOLSA-N
MW428.42 g/mol
LogP1.60
Rot. Bonds9

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

N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 126174502) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID126174502
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC NameN'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H21FN4O5/c1-3-10-23-20(28)21(29)26-24-12-14-4-9-17(18(11-14)30-2)31-13-19(27)25-16-7-5-15(22)6-8-16/h3-9,11-12H,1,10,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyLPBTUAOVYSCOIB-MSXFZWOLSA-N
XLogP1.60
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.60
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
N-benzyl-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126163320
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8990276
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126267734
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126181925
N'-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 17202138
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126269804
N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931811
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126157467
N-(4-fluorophenyl)-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 3619627

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide (CID 126174502) is N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is LPBTUAOVYSCOIB-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-3-10-23-20(28)21(29)26-24-12-14-4-9-17(18(11-14)30-2)31-13-19(27)25-16-7-5-15(22)6-8-16/h3-9,11-12H,1,10,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-.
What are the key properties of N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 428.42 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 126174502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).