N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide

C22H26N2O6 — CID 59185906

IUPACN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide
SMILESCCOc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C22H26N2O6/c1-4-27-17-8-6-15(12-19(17)28-5-2)14-23-24-22(25)21(26-3)16-7-9-18-20(13-16)30-11-10-29-18/h6-9,12-14,21H,4-5,10-11H2,1-3H3,(H,24,25)/b23-14+
InChIKeyHUYWXOJOSJHKPM-OEAKJJBVSA-N
MW414.46 g/mol
LogP3.09
Rot. Bonds9

About N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide

N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide (PubChem CID 59185906) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide
PubChem CID59185906
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC NameN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide
SMILESCCOc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C22H26N2O6/c1-4-27-17-8-6-15(12-19(17)28-5-2)14-23-24-22(25)21(26-3)16-7-9-18-20(13-16)30-11-10-29-18/h6-9,12-14,21H,4-5,10-11H2,1-3H3,(H,24,25)/b23-14+
InChIKeyHUYWXOJOSJHKPM-OEAKJJBVSA-N
XLogP3.09
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide?
The IUPAC name of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide (CID 59185906) is N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide.
What is the SMILES notation for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide?
The canonical SMILES for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide is CCOc1ccc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc1OCC.
What is the InChIKey of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide?
The InChIKey is HUYWXOJOSJHKPM-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-27-17-8-6-15(12-19(17)28-5-2)14-23-24-22(25)21(26-3)16-7-9-18-20(13-16)30-11-10-29-18/h6-9,12-14,21H,4-5,10-11H2,1-3H3,(H,24,25)/b23-14+.
What are the key properties of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide?
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide has a molecular weight of 414.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyacetamide is sourced from PubChem (CID 59185906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).