[2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

C20H21NO6 — CID 2632733

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C20H21NO6/c1-13(22)15-5-4-6-16(11-15)21-19(23)12-27-20(24)10-14-7-8-17(25-2)18(9-14)26-3/h4-9,11H,10,12H2,1-3H3,(H,21,23)
InChIKeyNGPAREIMVHJIFW-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.63
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 2632733) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID2632733
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C20H21NO6/c1-13(22)15-5-4-6-16(11-15)21-19(23)12-27-20(24)10-14-7-8-17(25-2)18(9-14)26-3/h4-9,11H,10,12H2,1-3H3,(H,21,23)
InChIKeyNGPAREIMVHJIFW-UHFFFAOYSA-N
XLogP2.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 2632733) is [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is NGPAREIMVHJIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-13(22)15-5-4-6-16(11-15)21-19(23)12-27-20(24)10-14-7-8-17(25-2)18(9-14)26-3/h4-9,11H,10,12H2,1-3H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 371.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 2632733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).