N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N2O5 — CID 3093085

IUPACN-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=NNC(=O)C1COc2ccccc2O1)c1cc(O)ccc1O
InChIInChI=1S/C17H16N2O5/c1-10(12-8-11(20)6-7-13(12)21)18-19-17(22)16-9-23-14-4-2-3-5-15(14)24-16/h2-8,16,20-21H,9H2,1H3,(H,19,22)
InChIKeyZSTUDMLEWYVJEE-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.78
Rot. Bonds3

About N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3093085) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3093085
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=NNC(=O)C1COc2ccccc2O1)c1cc(O)ccc1O
InChIInChI=1S/C17H16N2O5/c1-10(12-8-11(20)6-7-13(12)21)18-19-17(22)16-9-23-14-4-2-3-5-15(14)24-16/h2-8,16,20-21H,9H2,1H3,(H,19,22)
InChIKeyZSTUDMLEWYVJEE-UHFFFAOYSA-N
XLogP1.78
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

(3S)-N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135557570
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135794963
N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42991331
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3S)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7784238
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
(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-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3093085) is N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=NNC(=O)C1COc2ccccc2O1)c1cc(O)ccc1O.
What is the InChIKey of N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZSTUDMLEWYVJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10(12-8-11(20)6-7-13(12)21)18-19-17(22)16-9-23-14-4-2-3-5-15(14)24-16/h2-8,16,20-21H,9H2,1H3,(H,19,22).
What are the key properties of N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).