methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate

C19H20N2O4 — CID 51142359

IUPACmethyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H20N2O4/c1-13-8-14(2)10-17(9-13)21-18(22)12-25-20-11-15-4-6-16(7-5-15)19(23)24-3/h4-11H,12H2,1-3H3,(H,21,22)/b20-11+
InChIKeyRBQALSHLYDBLTN-RGVLZGJSSA-N
MW340.38 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 51142359) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
PubChem CID51142359
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H20N2O4/c1-13-8-14(2)10-17(9-13)21-18(22)12-25-20-11-15-4-6-16(7-5-15)19(23)24-3/h4-11H,12H2,1-3H3,(H,21,22)/b20-11+
InChIKeyRBQALSHLYDBLTN-RGVLZGJSSA-N
XLogP3.08
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-benzylideneamino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7643871
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 6909542
N-(3,5-dimethylphenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetamide
CID 7669707
methyl 4-[(E)-[2-[4-(methylcarbamoyl)anilino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606413
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
CID 24581694
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
CID 2084780
methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 2109757
4-[[2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]benzamide
CID 7705350
methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7700304
ethyl 4-[[2-[(4-chlorophenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 2128037
N-(3-bromophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate (CID 51142359) is methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/OCC(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is RBQALSHLYDBLTN-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13-8-14(2)10-17(9-13)21-18(22)12-25-20-11-15-4-6-16(7-5-15)19(23)24-3/h4-11H,12H2,1-3H3,(H,21,22)/b20-11+.
What are the key properties of methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 51142359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).