potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide

C21H21FKN3O2 — CID 157024093

IUPACpotassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide
SMILESC#Cc1cc(F)cc(/C(C)=N/OCc2c(C)cccc2/C(=N\OC)[N-]C)c1.[K+]
InChIInChI=1S/C21H21FN3O2.K/c1-6-16-10-17(12-18(22)11-16)15(3)24-27-13-20-14(2)8-7-9-19(20)21(23-4)25-26-5;/h1,7-12H,13H2,2-5H3;/q-1;+1/b24-15+;
InChIKeyJDAZCPRGXXTXBW-CFYFISJPSA-N
MW405.51 g/mol
LogP1.37
Rot. Bonds6

About potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide

potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide (PubChem CID 157024093) has the molecular formula C21H21FKN3O2 and a molecular weight of 405.51 g/mol. Its IUPAC name is potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide.

Molecular Properties

Compound Namepotassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide
PubChem CID157024093
Molecular FormulaC21H21FKN3O2
Molecular Weight405.51 g/mol
Exact Mass405.13
IUPAC Namepotassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide
SMILESC#Cc1cc(F)cc(/C(C)=N/OCc2c(C)cccc2/C(=N\OC)[N-]C)c1.[K+]
InChIInChI=1S/C21H21FN3O2.K/c1-6-16-10-17(12-18(22)11-16)15(3)24-27-13-20-14(2)8-7-9-19(20)21(23-4)25-26-5;/h1,7-12H,13H2,2-5H3;/q-1;+1/b24-15+;
InChIKeyJDAZCPRGXXTXBW-CFYFISJPSA-N
XLogP1.37
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024351
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
CID 175357372
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
CID 157024441
(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037
(2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-1-(methylamino)ethanol
CID 166813518
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558

Frequently Asked Questions

What is the IUPAC name of potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide?
The IUPAC name of potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide (CID 157024093) is potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide.
What is the SMILES notation for potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide?
The canonical SMILES for potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide is C#Cc1cc(F)cc(/C(C)=N/OCc2c(C)cccc2/C(=N\OC)[N-]C)c1.[K+].
What is the InChIKey of potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide?
The InChIKey is JDAZCPRGXXTXBW-CFYFISJPSA-N. The full InChI is InChI=1S/C21H21FN3O2.K/c1-6-16-10-17(12-18(22)11-16)15(3)24-27-13-20-14(2)8-7-9-19(20)21(23-4)25-26-5;/h1,7-12H,13H2,2-5H3;/q-1;+1/b24-15+;.
What are the key properties of potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide?
potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide has a molecular weight of 405.51 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(E)-C-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methoxycarbonimidoyl]-methylazanide is sourced from PubChem (CID 157024093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).