methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate

C21H22N2O6 — CID 24606431

IUPACmethyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O6/c1-14(17-7-8-18-19(11-17)28-10-9-27-18)23-20(24)13-29-22-12-15-3-5-16(6-4-15)21(25)26-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,24)/b22-12+
InChIKeySYONCPZUYXYQQS-WSDLNYQXSA-N
MW398.42 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 24606431) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
PubChem CID24606431
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H22N2O6/c1-14(17-7-8-18-19(11-17)28-10-9-27-18)23-20(24)13-29-22-12-15-3-5-16(6-4-15)21(25)26-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,24)/b22-12+
InChIKeySYONCPZUYXYQQS-WSDLNYQXSA-N
XLogP2.47
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.47
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'}

Analyze methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
CID 2084780
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
methyl 4-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzoate
CID 9019591
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 25435331
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(ethylamino)butanamide
CID 62838470
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 18280910
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-ethylphenoxy)acetamide
CID 43019131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate (CID 24606431) is methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/OCC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is SYONCPZUYXYQQS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14(17-7-8-18-19(11-17)28-10-9-27-18)23-20(24)13-29-22-12-15-3-5-16(6-4-15)21(25)26-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,24)/b22-12+.
What are the key properties of methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 24606431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).