2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide

C21H21BrN2O4 — CID 124548227

IUPAC2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
SMILESC#CCOc1c(Br)cc(/C=N/OCC(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C21H21BrN2O4/c1-4-10-27-21-18(22)11-16(12-19(21)26-5-2)13-23-28-14-20(25)24-17-8-6-15(3)7-9-17/h1,6-9,11-13H,5,10,14H2,2-3H3,(H,24,25)/b23-13+
InChIKeyDUXDGDZZFWSQNI-YDZHTSKRSA-N
MW445.31 g/mol
LogP4.16
Rot. Bonds9

About 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide

2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide (PubChem CID 124548227) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
PubChem CID124548227
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
SMILESC#CCOc1c(Br)cc(/C=N/OCC(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C21H21BrN2O4/c1-4-10-27-21-18(22)11-16(12-19(21)26-5-2)13-23-28-14-20(25)24-17-8-6-15(3)7-9-17/h1,6-9,11-13H,5,10,14H2,2-3H3,(H,24,25)/b23-13+
InChIKeyDUXDGDZZFWSQNI-YDZHTSKRSA-N
XLogP4.16
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 124551713
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
2-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 124551705
N-(4-ethoxyphenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705393
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148888
2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 40596478
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 57365553
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599410

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide (CID 124548227) is 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide is C#CCOc1c(Br)cc(/C=N/OCC(=O)Nc2ccc(C)cc2)cc1OCC.
What is the InChIKey of 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide?
The InChIKey is DUXDGDZZFWSQNI-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-4-10-27-21-18(22)11-16(12-19(21)26-5-2)13-23-28-14-20(25)24-17-8-6-15(3)7-9-17/h1,6-9,11-13H,5,10,14H2,2-3H3,(H,24,25)/b23-13+.
What are the key properties of 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide?
2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide has a molecular weight of 445.31 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 124548227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).