[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate

C20H21NO5 — CID 7749602

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C20H21NO5/c1-4-25-19(23)15-5-7-17(8-6-15)21-18(22)12-26-20(24)16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,22)
InChIKeyFUALFEPFHUIAIC-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.28
Rot. Bonds6

About [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 7749602) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID7749602
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C20H21NO5/c1-4-25-19(23)15-5-7-17(8-6-15)21-18(22)12-26-20(24)16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,22)
InChIKeyFUALFEPFHUIAIC-UHFFFAOYSA-N
XLogP3.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954923
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate (CID 7749602) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is FUALFEPFHUIAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-25-19(23)15-5-7-17(8-6-15)21-18(22)12-26-20(24)16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,21,22).
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 355.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 7749602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).