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

C19H19FN2O5 — CID 59185924

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide
SMILESCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1F
InChIInChI=1S/C19H19FN2O5/c1-24-16-9-12(3-5-14(16)20)11-21-22-19(23)18(25-2)13-4-6-15-17(10-13)27-8-7-26-15/h3-6,9-11,18H,7-8H2,1-2H3,(H,22,23)/b21-11+
InChIKeyJPPHBXFUCODCER-SRZZPIQSSA-N
MW374.37 g/mol
LogP2.44
Rot. Bonds6

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide (PubChem CID 59185924) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide
PubChem CID59185924
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide
SMILESCOc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1F
InChIInChI=1S/C19H19FN2O5/c1-24-16-9-12(3-5-14(16)20)11-21-22-19(23)18(25-2)13-4-6-15-17(10-13)27-8-7-26-15/h3-6,9-11,18H,7-8H2,1-2H3,(H,22,23)/b21-11+
InChIKeyJPPHBXFUCODCER-SRZZPIQSSA-N
XLogP2.44
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide (CID 59185924) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide is COc1cc(/C=N/NC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
The InChIKey is JPPHBXFUCODCER-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H19FN2O5/c1-24-16-9-12(3-5-14(16)20)11-21-22-19(23)18(25-2)13-4-6-15-17(10-13)27-8-7-26-15/h3-6,9-11,18H,7-8H2,1-2H3,(H,22,23)/b21-11+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide has a molecular weight of 374.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-methoxyacetamide is sourced from PubChem (CID 59185924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).