2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C26H27N3O5 — CID 126368290

IUPAC2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27N3O5/c1-4-33-25-14-21(16-27-28-26(30)15-22-13-18(2)5-6-19(22)3)9-12-24(25)34-17-20-7-10-23(11-8-20)29(31)32/h5-14,16H,4,15,17H2,1-3H3,(H,28,30)/b27-16+
InChIKeyLYPXQOATRKERPL-JVWAILMASA-N
MW461.52 g/mol
LogP4.88
Rot. Bonds10

About 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126368290) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126368290
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27N3O5/c1-4-33-25-14-21(16-27-28-26(30)15-22-13-18(2)5-6-19(22)3)9-12-24(25)34-17-20-7-10-23(11-8-20)29(31)32/h5-14,16H,4,15,17H2,1-3H3,(H,28,30)/b27-16+
InChIKeyLYPXQOATRKERPL-JVWAILMASA-N
XLogP4.88
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145340
2-(2,4-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133144043
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3512244
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 126370395
N-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515412
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4527998
N-[(E)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144044
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 5206383
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5187387
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126368290) is 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)Cc2cc(C)ccc2C)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is LYPXQOATRKERPL-JVWAILMASA-N. The full InChI is InChI=1S/C26H27N3O5/c1-4-33-25-14-21(16-27-28-26(30)15-22-13-18(2)5-6-19(22)3)9-12-24(25)34-17-20-7-10-23(11-8-20)29(31)32/h5-14,16H,4,15,17H2,1-3H3,(H,28,30)/b27-16+.
What are the key properties of 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 461.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126368290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).