N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H18N2O5 — CID 135897345

IUPACN-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1cccc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIInChI=1S/C18H18N2O5/c1-2-23-15-9-5-6-12(17(15)21)10-19-20-18(22)16-11-24-13-7-3-4-8-14(13)25-16/h3-10,16,21H,2,11H2,1H3,(H,20,22)/b19-10-
InChIKeyWOBPXKPSOQBYNR-GRSHGNNSSA-N
MW342.35 g/mol
LogP2.08
Rot. Bonds5

About N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135897345) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135897345
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1cccc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIInChI=1S/C18H18N2O5/c1-2-23-15-9-5-6-12(17(15)21)10-19-20-18(22)16-11-24-13-7-3-4-8-14(13)25-16/h3-10,16,21H,2,11H2,1H3,(H,20,22)/b19-10-
InChIKeyWOBPXKPSOQBYNR-GRSHGNNSSA-N
XLogP2.08
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171979122
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237319
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
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-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238714
(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7939797
(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 N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135897345) is N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1cccc(/C=N\NC(=O)C2COc3ccccc3O2)c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WOBPXKPSOQBYNR-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-23-15-9-5-6-12(17(15)21)10-19-20-18(22)16-11-24-13-7-3-4-8-14(13)25-16/h3-10,16,21H,2,11H2,1H3,(H,20,22)/b19-10-.
What are the key properties of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135897345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).