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

C21H24N2O6 — CID 44633605

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide
SMILESCCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1OC
InChIInChI=1S/C21H24N2O6/c1-4-27-18-11-14(5-7-16(18)25-2)13-22-23-21(24)20(26-3)15-6-8-17-19(12-15)29-10-9-28-17/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,23,24)/b22-13+
InChIKeyUOLDTNYOSYTGDM-LPYMAVHISA-N
MW400.43 g/mol
LogP2.70
Rot. Bonds8

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide (PubChem CID 44633605) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide
PubChem CID44633605
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide
SMILESCCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1OC
InChIInChI=1S/C21H24N2O6/c1-4-27-18-11-14(5-7-16(18)25-2)13-22-23-21(24)20(26-3)15-6-8-17-19(12-15)29-10-9-28-17/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,23,24)/b22-13+
InChIKeyUOLDTNYOSYTGDM-LPYMAVHISA-N
XLogP2.70
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.70
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 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide (CID 44633605) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide is CCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1OC.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
The InChIKey is UOLDTNYOSYTGDM-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-27-18-11-14(5-7-16(18)25-2)13-22-23-21(24)20(26-3)15-6-8-17-19(12-15)29-10-9-28-17/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,23,24)/b22-13+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide has a molecular weight of 400.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxyacetamide is sourced from PubChem (CID 44633605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).