ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate

C19H22N2O5 — CID 109009646

IUPACethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H22N2O5/c1-4-26-19(23)13-5-7-14(8-6-13)20-12-18(22)21-15-9-10-16(24-2)17(11-15)25-3/h5-11,20H,4,12H2,1-3H3,(H,21,22)
InChIKeyGAGGRHRTKWYENU-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.93
Rot. Bonds8

About ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate

ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate (PubChem CID 109009646) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
PubChem CID109009646
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H22N2O5/c1-4-26-19(23)13-5-7-14(8-6-13)20-12-18(22)21-15-9-10-16(24-2)17(11-15)25-3/h5-11,20H,4,12H2,1-3H3,(H,21,22)
InChIKeyGAGGRHRTKWYENU-UHFFFAOYSA-N
XLogP2.93
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
N-(3,4-dimethoxyphenyl)-2-(4-ethylanilino)acetamide
CID 37465407
N-(3,4-dimethoxyphenyl)-2-(4-ethoxyanilino)acetamide
CID 109009183
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835
N-(3-acetylphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009580
ethyl 4-[[2-(3-acetamidoanilino)acetyl]amino]benzoate
CID 109009936
ethyl 4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzoate
CID 109007993
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate (CID 109009646) is ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is GAGGRHRTKWYENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-26-19(23)13-5-7-14(8-6-13)20-12-18(22)21-15-9-10-16(24-2)17(11-15)25-3/h5-11,20H,4,12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 358.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109009646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).