(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O6 — CID 135682741

IUPAC(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)cc(OC)c1O
InChIInChI=1S/C22H26N2O6/c1-22(2,3)14-6-7-15-16(10-14)30-19(12-29-15)21(26)24-23-11-13-8-17(27-4)20(25)18(9-13)28-5/h6-11,19,25H,12H2,1-5H3,(H,24,26)/b23-11+/t19-/m1/s1
InChIKeyNVWZZUAUIQYBEO-XLHYMUBZSA-N
MW414.46 g/mol
LogP3.00
Rot. Bonds5

About (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135682741) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135682741
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)cc(OC)c1O
InChIInChI=1S/C22H26N2O6/c1-22(2,3)14-6-7-15-16(10-14)30-19(12-29-15)21(26)24-23-11-13-8-17(27-4)20(25)18(9-13)28-5/h6-11,19,25H,12H2,1-5H3,(H,24,26)/b23-11+/t19-/m1/s1
InChIKeyNVWZZUAUIQYBEO-XLHYMUBZSA-N
XLogP3.00
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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
(3S)-6-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7269630
(3S)-6-tert-butyl-N-[(Z)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5424823
(3R)-6-tert-butyl-N-[(E)-pyridin-4-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39076040
(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851954
N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3864208
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7315852
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014

Frequently Asked Questions

What is the IUPAC name of (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135682741) is (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)cc(OC)c1O.
What is the InChIKey of (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NVWZZUAUIQYBEO-XLHYMUBZSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)14-6-7-15-16(10-14)30-19(12-29-15)21(26)24-23-11-13-8-17(27-4)20(25)18(9-13)28-5/h6-11,19,25H,12H2,1-5H3,(H,24,26)/b23-11+/t19-/m1/s1.
What are the key properties of (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-tert-butyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135682741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).