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

C21H26N2O5 — CID 2518969

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C21H26N2O5/c1-23(2)17-7-5-6-16(13-17)21(25)28-14-20(24)22-11-10-15-8-9-18(26-3)19(12-15)27-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,24)
InChIKeyMDUAUIPEKUNCGI-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.29
Rot. Bonds9

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

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2518969) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2518969
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C21H26N2O5/c1-23(2)17-7-5-6-16(13-17)21(25)28-14-20(24)22-11-10-15-8-9-18(26-3)19(12-15)27-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,24)
InChIKeyMDUAUIPEKUNCGI-UHFFFAOYSA-N
XLogP2.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2518969) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate is COc1ccc(CCNC(=O)COC(=O)c2cccc(N(C)C)c2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is MDUAUIPEKUNCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-23(2)17-7-5-6-16(13-17)21(25)28-14-20(24)22-11-10-15-8-9-18(26-3)19(12-15)27-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,22,24).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.29, 9 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-(dimethylamino)benzoate is sourced from PubChem (CID 2518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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