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

C17H16N2O5 — CID 135688087

IUPAC(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)ccc1O
InChIInChI=1S/C17H16N2O5/c1-22-15-8-11(6-7-12(15)20)9-18-19-17(21)16-10-23-13-4-2-3-5-14(13)24-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9+/t16-/m0/s1
InChIKeyPDARJWADCUZXJW-ZJTXRKTBSA-N
MW328.32 g/mol
LogP1.69
Rot. Bonds4

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

(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135688087) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135688087
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)ccc1O
InChIInChI=1S/C17H16N2O5/c1-22-15-8-11(6-7-12(15)20)9-18-19-17(21)16-10-23-13-4-2-3-5-14(13)24-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9+/t16-/m0/s1
InChIKeyPDARJWADCUZXJW-ZJTXRKTBSA-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_B(215)', '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

(3R)-N-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136907738
6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135648471
(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136792725
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46804055
(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851954
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 3254109

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135688087) is (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)ccc1O.
What is the InChIKey of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PDARJWADCUZXJW-ZJTXRKTBSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-15-8-11(6-7-12(15)20)9-18-19-17(21)16-10-23-13-4-2-3-5-14(13)24-16/h2-9,16,20H,10H2,1H3,(H,19,21)/b18-9+/t16-/m0/s1.
What are the key properties of (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(E)-(4-hydroxy-3-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 (3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135688087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).