N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H17BrN2O5 — CID 135420141

IUPACN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O
InChIInChI=1S/C18H17BrN2O5/c1-2-24-16-8-11(7-13(19)17(16)22)10-20-21-18(23)12-3-4-14-15(9-12)26-6-5-25-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,21,23)/b20-10+
InChIKeyPSHKEXULRAAQPB-KEBDBYFISA-N
MW421.25 g/mol
LogP3.09
Rot. Bonds5

About N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 135420141) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID135420141
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC NameN-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O
InChIInChI=1S/C18H17BrN2O5/c1-2-24-16-8-11(7-13(19)17(16)22)10-20-21-18(23)12-3-4-14-15(9-12)26-6-5-25-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,21,23)/b20-10+
InChIKeyPSHKEXULRAAQPB-KEBDBYFISA-N
XLogP3.09
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.09
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

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135479500
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136758877
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 137160405
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699
2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 1271423
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
5-bromo-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3288788
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 135420141) is N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is PSHKEXULRAAQPB-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-2-24-16-8-11(7-13(19)17(16)22)10-20-21-18(23)12-3-4-14-15(9-12)26-6-5-25-14/h3-4,7-10,22H,2,5-6H2,1H3,(H,21,23)/b20-10+.
What are the key properties of N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 421.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 135420141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).