2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide

C20H21FN2O6 — CID 59185954

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide
SMILESCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(F)c1OC
InChIInChI=1S/C20H21FN2O6/c1-25-17-9-12(8-14(21)19(17)27-3)11-22-23-20(24)18(26-2)13-4-5-15-16(10-13)29-7-6-28-15/h4-5,8-11,18H,6-7H2,1-3H3,(H,23,24)/b22-11+
InChIKeyRCLKQYJPZMIQLF-SSDVNMTOSA-N
MW404.39 g/mol
LogP2.45
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide (PubChem CID 59185954) has the molecular formula C20H21FN2O6 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide
PubChem CID59185954
Molecular FormulaC20H21FN2O6
Molecular Weight404.39 g/mol
Exact Mass404.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide
SMILESCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(F)c1OC
InChIInChI=1S/C20H21FN2O6/c1-25-17-9-12(8-14(21)19(17)27-3)11-22-23-20(24)18(26-2)13-4-5-15-16(10-13)29-7-6-28-15/h4-5,8-11,18H,6-7H2,1-3H3,(H,23,24)/b22-11+
InChIKeyRCLKQYJPZMIQLF-SSDVNMTOSA-N
XLogP2.45
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.45
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-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide (CID 59185954) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide is COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(F)c1OC.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide?
The InChIKey is RCLKQYJPZMIQLF-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H21FN2O6/c1-25-17-9-12(8-14(21)19(17)27-3)11-22-23-20(24)18(26-2)13-4-5-15-16(10-13)29-7-6-28-15/h4-5,8-11,18H,6-7H2,1-3H3,(H,23,24)/b22-11+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide has a molecular weight of 404.39 g/mol, XLogP of 2.45, 7 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-fluoro-4,5-dimethoxyphenyl)methylideneamino]-2-methoxyacetamide is sourced from PubChem (CID 59185954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).