N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide

C26H26N4O6 — CID 126272475

IUPACN-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C26H26N4O6/c1-4-35-24-13-19(15-27-29-26(32)20-6-5-7-21(14-20)30(33)34)10-11-23(24)36-16-25(31)28-22-12-17(2)8-9-18(22)3/h5-15H,4,16H2,1-3H3,(H,28,31)(H,29,32)/b27-15+
InChIKeyQLGFNPIUBZIWHH-JFLMPSFJSA-N
MW490.52 g/mol
LogP4.39
Rot. Bonds10

About N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126272475) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126272475
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC NameN-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C26H26N4O6/c1-4-35-24-13-19(15-27-29-26(32)20-6-5-7-21(14-20)30(33)34)10-11-23(24)36-16-25(31)28-22-12-17(2)8-9-18(22)3/h5-15H,4,16H2,1-3H3,(H,28,31)(H,29,32)/b27-15+
InChIKeyQLGFNPIUBZIWHH-JFLMPSFJSA-N
XLogP4.39
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
N-[(E)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126254828
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 126022472
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126020544
N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126257388

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide (CID 126272475) is N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is QLGFNPIUBZIWHH-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-4-35-24-13-19(15-27-29-26(32)20-6-5-7-21(14-20)30(33)34)10-11-23(24)36-16-25(31)28-22-12-17(2)8-9-18(22)3/h5-15H,4,16H2,1-3H3,(H,28,31)(H,29,32)/b27-15+.
What are the key properties of N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 490.52 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126272475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).