[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

C22H27NO6 — CID 4564616

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H27NO6/c1-6-15-7-9-17(10-8-15)23-22(25)14(2)29-20(24)13-16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,14H,6,13H2,1-5H3,(H,23,25)
InChIKeyYYHNQDTYLGFHFW-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.39
Rot. Bonds9

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 4564616) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID4564616
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H27NO6/c1-6-15-7-9-17(10-8-15)23-22(25)14(2)29-20(24)13-16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,14H,6,13H2,1-5H3,(H,23,25)
InChIKeyYYHNQDTYLGFHFW-UHFFFAOYSA-N
XLogP3.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 4564616) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is CCc1ccc(NC(=O)C(C)OC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is YYHNQDTYLGFHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-15-7-9-17(10-8-15)23-22(25)14(2)29-20(24)13-16-11-18(26-3)21(28-5)19(12-16)27-4/h7-12,14H,6,13H2,1-5H3,(H,23,25).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 401.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 4564616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).