[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate

C21H25NO5 — CID 71823053

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCC(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C21H25NO5/c1-4-25-18-11-10-16(12-19(18)26-5-2)13-21(24)27-14-20(23)22-17-9-7-6-8-15(17)3/h6-12H,4-5,13-14H2,1-3H3,(H,22,23)
InChIKeyLHHOTRRWTFNDLH-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.52
Rot. Bonds9

About [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate

[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate (PubChem CID 71823053) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
PubChem CID71823053
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCC(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C21H25NO5/c1-4-25-18-11-10-16(12-19(18)26-5-2)13-21(24)27-14-20(23)22-17-9-7-6-8-15(17)3/h6-12H,4-5,13-14H2,1-3H3,(H,22,23)
InChIKeyLHHOTRRWTFNDLH-UHFFFAOYSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[2-(3,4-diethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 71823049
[2-(2-methoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823067
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823043
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823024
[2-(3-ethylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823037
[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823001
[2-(2-methylanilino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570002
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71822991
[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium
CID 2215708
2-[4-(butylaminomethyl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 2983903
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate (CID 71823053) is [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate is CCOc1ccc(CC(=O)OCC(=O)Nc2ccccc2C)cc1OCC.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The InChIKey is LHHOTRRWTFNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-25-18-11-10-16(12-19(18)26-5-2)13-21(24)27-14-20(23)22-17-9-7-6-8-15(17)3/h6-12H,4-5,13-14H2,1-3H3,(H,22,23).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
[2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate has a molecular weight of 371.43 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate is sourced from PubChem (CID 71823053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).