N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N2O5 — CID 135683873

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C17H16N2O5/c1-22-12-6-7-13(20)11(8-12)9-18-19-17(21)16-10-23-14-4-2-3-5-15(14)24-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyZHRBFWXOZLJBAV-GIJQJNRQSA-N
MW328.32 g/mol
LogP1.69
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135683873) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135683873
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C17H16N2O5/c1-22-12-6-7-13(20)11(8-12)9-18-19-17(21)16-10-23-14-4-2-3-5-15(14)24-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyZHRBFWXOZLJBAV-GIJQJNRQSA-N
XLogP1.69
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682732
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4146169
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757951
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135683873) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(O)c(/C=N/NC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZHRBFWXOZLJBAV-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-12-6-7-13(20)11(8-12)9-18-19-17(21)16-10-23-14-4-2-3-5-15(14)24-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135683873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).