2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C18H17N3O7 — CID 3944141

IUPAC2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCCOc1ccccc1OCC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H17N3O7/c1-2-25-14-5-3-4-6-15(14)26-10-18(22)20-19-9-12-7-16-17(28-11-27-16)8-13(12)21(23)24/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyXXMCGPDIMQPHOI-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.25
Rot. Bonds8

About 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 3944141) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID3944141
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESCCOc1ccccc1OCC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H17N3O7/c1-2-25-14-5-3-4-6-15(14)26-10-18(22)20-19-9-12-7-16-17(28-11-27-16)8-13(12)21(23)24/h3-9H,2,10-11H2,1H3,(H,20,22)
InChIKeyXXMCGPDIMQPHOI-UHFFFAOYSA-N
XLogP2.25
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 19165657
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-(2-ethylphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 19182341
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 3961255
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 135590004

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 3944141) is 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is CCOc1ccccc1OCC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is XXMCGPDIMQPHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-2-25-14-5-3-4-6-15(14)26-10-18(22)20-19-9-12-7-16-17(28-11-27-16)8-13(12)21(23)24/h3-9H,2,10-11H2,1H3,(H,20,22).
What are the key properties of 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 387.35 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 3944141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).