[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate

C21H25NO5S — CID 7843710

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCOc1ccc(CCNC(=O)COC(=O)CCSc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-25-18-9-8-16(14-19(18)26-2)10-12-22-20(23)15-27-21(24)11-13-28-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,22,23)
InChIKeyHMAGYEZRVUWODJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.09
Rot. Bonds11

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 7843710) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID7843710
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCOc1ccc(CCNC(=O)COC(=O)CCSc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-25-18-9-8-16(14-19(18)26-2)10-12-22-20(23)15-27-21(24)11-13-28-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,22,23)
InChIKeyHMAGYEZRVUWODJ-UHFFFAOYSA-N
XLogP3.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667587
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811570
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751609
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 7843710) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate is COc1ccc(CCNC(=O)COC(=O)CCSc2ccccc2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is HMAGYEZRVUWODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-25-18-9-8-16(14-19(18)26-2)10-12-22-20(23)15-27-21(24)11-13-28-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 7843710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).