N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide

C21H23BrN2O6 — CID 72537608

IUPACN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
SMILESCCOC(C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c1cccc2c1OCCO2
InChIInChI=1S/C21H23BrN2O6/c1-4-28-20(14-6-5-7-15-19(14)30-9-8-29-15)21(25)24-23-12-13-10-16(26-2)18(22)17(11-13)27-3/h5-7,10-12,20H,4,8-9H2,1-3H3,(H,24,25)
InChIKeyULVNVLDBHFHUEP-UHFFFAOYSA-N
MW479.33 g/mol
LogP3.47
Rot. Bonds8

About N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide (PubChem CID 72537608) has the molecular formula C21H23BrN2O6 and a molecular weight of 479.33 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
PubChem CID72537608
Molecular FormulaC21H23BrN2O6
Molecular Weight479.33 g/mol
Exact Mass478.07
IUPAC NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
SMILESCCOC(C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c1cccc2c1OCCO2
InChIInChI=1S/C21H23BrN2O6/c1-4-28-20(14-6-5-7-15-19(14)30-9-8-29-15)21(25)24-23-12-13-10-16(26-2)18(22)17(11-13)27-3/h5-7,10-12,20H,4,8-9H2,1-3H3,(H,24,25)
InChIKeyULVNVLDBHFHUEP-UHFFFAOYSA-N
XLogP3.47
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-5-yl)-N-[(E)-(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 59185858
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 72537518
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide
CID 72537569
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
CID 59185959
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537591
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 149223316
4-hydroxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9072934
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one
CID 147832578
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide?
The IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide (CID 72537608) is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide.
What is the SMILES notation for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide?
The canonical SMILES for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide is CCOC(C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c1cccc2c1OCCO2.
What is the InChIKey of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide?
The InChIKey is ULVNVLDBHFHUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O6/c1-4-28-20(14-6-5-7-15-19(14)30-9-8-29-15)21(25)24-23-12-13-10-16(26-2)18(22)17(11-13)27-3/h5-7,10-12,20H,4,8-9H2,1-3H3,(H,24,25).
What are the key properties of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide?
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide has a molecular weight of 479.33 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide is sourced from PubChem (CID 72537608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).