[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C21H25NO6 — CID 5174519

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-14(16-8-6-5-7-9-16)22-19(23)13-28-20(24)12-15-10-17(25-2)21(27-4)18(11-15)26-3/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyABVMJUROECPKDE-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.68
Rot. Bonds9

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 5174519) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID5174519
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-14(16-8-6-5-7-9-16)22-19(23)13-28-20(24)12-15-10-17(25-2)21(27-4)18(11-15)26-3/h5-11,14H,12-13H2,1-4H3,(H,22,23)
InChIKeyABVMJUROECPKDE-UHFFFAOYSA-N
XLogP2.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Trimethobenzamide
CID 5577
Trimethobenzamide Hydrochloride
CID 68385
3,4-Dimethoxy-N-(phenylmethyl)benzeneacetamide
CID 2253267
N-Benzyl-3,4,5-trimethoxybenzamide
CID 736962
methyl (8S)-8-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
CID 162645256
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
[2-(Cyclopentylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2337903
[2-Oxo-2-(2-phenylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2356972
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2364828
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2370907
2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-2-oxoethyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2415983
[2-(Benzylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523281

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 5174519) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)NC(C)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is ABVMJUROECPKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14(16-8-6-5-7-9-16)22-19(23)13-28-20(24)12-15-10-17(25-2)21(27-4)18(11-15)26-3/h5-11,14H,12-13H2,1-4H3,(H,22,23).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 387.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 5174519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).