methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate

C21H24N2O6 — CID 2110077

IUPACmethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24N2O6/c1-26-18-9-6-15(12-19(18)27-2)10-11-22-20(24)14-29-23-13-16-4-7-17(8-5-16)21(25)28-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,24)
InChIKeyBJRYUAHDIXTBQC-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.20
Rot. Bonds10

About methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 2110077) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
PubChem CID2110077
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24N2O6/c1-26-18-9-6-15(12-19(18)27-2)10-11-22-20(24)14-29-23-13-16-4-7-17(8-5-16)21(25)28-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,24)
InChIKeyBJRYUAHDIXTBQC-UHFFFAOYSA-N
XLogP2.20
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.20
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-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(Z)-(3-fluorophenyl)methylideneamino]oxyacetamide
CID 7704527
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 2435550
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611948
methyl 4-[[2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7700304
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18206703
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
4-[(Z)-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6326501
2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7644504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate (CID 2110077) is methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(C=NOCC(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is BJRYUAHDIXTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-26-18-9-6-15(12-19(18)27-2)10-11-22-20(24)14-29-23-13-16-4-7-17(8-5-16)21(25)28-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,24).
What are the key properties of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 2110077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).