2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide

C17H16N2O5 — CID 137180706

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H16N2O5/c20-13-3-2-12(14(21)9-13)10-18-19-17(22)8-11-1-4-15-16(7-11)24-6-5-23-15/h1-4,7,9-10,20-21H,5-6,8H2,(H,19,22)/b18-10+
InChIKeyABBBHWIDTHNUCO-VCHYOVAHSA-N
MW328.32 g/mol
LogP1.56
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 137180706) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID137180706
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H16N2O5/c20-13-3-2-12(14(21)9-13)10-18-19-17(22)8-11-1-4-15-16(7-11)24-6-5-23-15/h1-4,7,9-10,20-21H,5-6,8H2,(H,19,22)/b18-10+
InChIKeyABBBHWIDTHNUCO-VCHYOVAHSA-N
XLogP1.56
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 137180746
2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 1280165
2-(1,3-benzodioxol-5-yl)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135627870
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137168015
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 137168023
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135627906
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]prop-2-enamide
CID 135949815
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365212
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 137180706) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ABBBHWIDTHNUCO-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-13-3-2-12(14(21)9-13)10-18-19-17(22)8-11-1-4-15-16(7-11)24-6-5-23-15/h1-4,7,9-10,20-21H,5-6,8H2,(H,19,22)/b18-10+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 328.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137180706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).