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

C20H21BrN4O5 — CID 135549711

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2nc(C)cc(COC)c2C#N)cc(Br)c1O
InChIInChI=1S/C20H21BrN4O5/c1-4-29-17-7-13(6-16(21)19(17)27)9-23-25-18(26)11-30-20-15(8-22)14(10-28-3)5-12(2)24-20/h5-7,9,27H,4,10-11H2,1-3H3,(H,25,26)/b23-9+
InChIKeyHHXWXLQXLDIFQF-NUGSKGIGSA-N
MW477.32 g/mol
LogP2.80
Rot. Bonds9

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

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (PubChem CID 135549711) has the molecular formula C20H21BrN4O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
PubChem CID135549711
Molecular FormulaC20H21BrN4O5
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2nc(C)cc(COC)c2C#N)cc(Br)c1O
InChIInChI=1S/C20H21BrN4O5/c1-4-29-17-7-13(6-16(21)19(17)27)9-23-25-18(26)11-30-20-15(8-22)14(10-28-3)5-12(2)24-20/h5-7,9,27H,4,10-11H2,1-3H3,(H,25,26)/b23-9+
InChIKeyHHXWXLQXLDIFQF-NUGSKGIGSA-N
XLogP2.80
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 136752796
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]acetamide
CID 5440465
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137171995
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(4-methylphenyl)methylideneamino]acetamide
CID 1040222
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135957311
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 126023619
2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4537517
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92847009
N-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 126012228
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 5437217
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 126009612

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (CID 135549711) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is CCOc1cc(/C=N/NC(=O)COc2nc(C)cc(COC)c2C#N)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The InChIKey is HHXWXLQXLDIFQF-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H21BrN4O5/c1-4-29-17-7-13(6-16(21)19(17)27)9-23-25-18(26)11-30-20-15(8-22)14(10-28-3)5-12(2)24-20/h5-7,9,27H,4,10-11H2,1-3H3,(H,25,26)/b23-9+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide has a molecular weight of 477.32 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 135549711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).