N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide

C21H20ClFN4O5 — CID 126258986

IUPACN'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(Cl)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C21H20ClFN4O5/c1-31-17-9-12(10-24-27-21(30)20(29)25-13-6-7-13)8-14(22)19(17)32-11-18(28)26-16-5-3-2-4-15(16)23/h2-5,8-10,13H,6-7,11H2,1H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-
InChIKeyTZWXADTYOQGTHY-VROXFSQNSA-N
MW462.87 g/mol
LogP2.23
Rot. Bonds8

About N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide

N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide (PubChem CID 126258986) has the molecular formula C21H20ClFN4O5 and a molecular weight of 462.87 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide
PubChem CID126258986
Molecular FormulaC21H20ClFN4O5
Molecular Weight462.87 g/mol
Exact Mass462.11
IUPAC NameN'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(Cl)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C21H20ClFN4O5/c1-31-17-9-12(10-24-27-21(30)20(29)25-13-6-7-13)8-14(22)19(17)32-11-18(28)26-16-5-3-2-4-15(16)23/h2-5,8-10,13H,6-7,11H2,1H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-
InChIKeyTZWXADTYOQGTHY-VROXFSQNSA-N
XLogP2.23
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 52.23
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

2-[2-chloro-4-[(Z)-[[2-(cyclopropylamino)-2-oxoacetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 8989928
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126168592
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 126163255
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126273593
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126264963
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126266827
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170325
N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126169569
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126168058
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126164747
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126159681

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide?
The IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide (CID 126258986) is N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide.
What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide?
The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide is COc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(Cl)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide?
The InChIKey is TZWXADTYOQGTHY-VROXFSQNSA-N. The full InChI is InChI=1S/C21H20ClFN4O5/c1-31-17-9-12(10-24-27-21(30)20(29)25-13-6-7-13)8-14(22)19(17)32-11-18(28)26-16-5-3-2-4-15(16)23/h2-5,8-10,13H,6-7,11H2,1H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-.
What are the key properties of N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide?
N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide has a molecular weight of 462.87 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-cyclopropyloxamide is sourced from PubChem (CID 126258986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).