2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

C18H15Br3N4O4 — CID 135957311

IUPAC2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1C#N
InChIInChI=1S/C18H15Br3N4O4/c1-9-16(21)12(7-28-2)11(5-22)18(24-9)29-8-15(26)25-23-6-10-3-13(19)17(27)14(20)4-10/h3-4,6,27H,7-8H2,1-2H3,(H,25,26)/b23-6+
InChIKeyWCIVVPHDGPXSQT-TXNBCWFRSA-N
MW591.05 g/mol
LogP3.93
Rot. Bonds7

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135957311) has the molecular formula C18H15Br3N4O4 and a molecular weight of 591.05 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135957311
Molecular FormulaC18H15Br3N4O4
Molecular Weight591.05 g/mol
Exact Mass587.86
IUPAC Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1C#N
InChIInChI=1S/C18H15Br3N4O4/c1-9-16(21)12(7-28-2)11(5-22)18(24-9)29-8-15(26)25-23-6-10-3-13(19)17(27)14(20)4-10/h3-4,6,27H,7-8H2,1-2H3,(H,25,26)/b23-6+
InChIKeyWCIVVPHDGPXSQT-TXNBCWFRSA-N
XLogP3.93
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.05
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135446733
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 94848291
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135615474
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 135615771
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544307
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 124544308
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 71694519
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 99663360
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126015207
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 136752796
N-[(Z)-2-(5-bromo-3-chloro-2-hydroxyphenyl)ethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 98119919
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 124601780

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide (CID 135957311) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1C#N.
What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is WCIVVPHDGPXSQT-TXNBCWFRSA-N. The full InChI is InChI=1S/C18H15Br3N4O4/c1-9-16(21)12(7-28-2)11(5-22)18(24-9)29-8-15(26)25-23-6-10-3-13(19)17(27)14(20)4-10/h3-4,6,27H,7-8H2,1-2H3,(H,25,26)/b23-6+.
What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide?
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 591.05 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135957311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).