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

C21H24N2O5 — CID 136792725

IUPAC(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)ccc1O
InChIInChI=1S/C21H24N2O5/c1-21(2,3)14-6-8-16-18(10-14)28-19(12-27-16)20(25)23-22-11-13-5-7-15(24)17(9-13)26-4/h5-11,19,24H,12H2,1-4H3,(H,23,25)/b22-11-/t19-/m1/s1
InChIKeyFETAWLRDNIIYCH-VCYKRWNGSA-N
MW384.43 g/mol
LogP2.99
Rot. Bonds4

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

(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136792725) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID136792725
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)ccc1O
InChIInChI=1S/C21H24N2O5/c1-21(2,3)14-6-8-16-18(10-14)28-19(12-27-16)20(25)23-22-11-13-5-7-15(24)17(9-13)26-4/h5-11,19,24H,12H2,1-4H3,(H,23,25)/b22-11-/t19-/m1/s1
InChIKeyFETAWLRDNIIYCH-VCYKRWNGSA-N
XLogP2.99
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.99
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

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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682741
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
(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-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136907738
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
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
(3R)-6-tert-butyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7315852
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345

Frequently Asked Questions

What is the IUPAC name of (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136792725) is (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(/C=N\NC(=O)[C@H]2COc3ccc(C(C)(C)C)cc3O2)ccc1O.
What is the InChIKey of (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FETAWLRDNIIYCH-VCYKRWNGSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)14-6-8-16-18(10-14)28-19(12-27-16)20(25)23-22-11-13-5-7-15(24)17(9-13)26-4/h5-11,19,24H,12H2,1-4H3,(H,23,25)/b22-11-/t19-/m1/s1.
What are the key properties of (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136792725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).