[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

C22H27NO8 — CID 3446647

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C22H27NO8/c1-26-16-7-6-14(10-18(16)28-3)8-9-23-21(24)13-31-22(25)15-11-19(29-4)20(30-5)12-17(15)27-2/h6-7,10-12H,8-9,13H2,1-5H3,(H,23,24)
InChIKeyDARHZLNDDGPJBG-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.25
Rot. Bonds11

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 3446647) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID3446647
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C22H27NO8/c1-26-16-7-6-14(10-18(16)28-3)8-9-23-21(24)13-31-22(25)15-11-19(29-4)20(30-5)12-17(15)27-2/h6-7,10-12H,8-9,13H2,1-5H3,(H,23,24)
InChIKeyDARHZLNDDGPJBG-UHFFFAOYSA-N
XLogP2.25
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 3446647) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is DARHZLNDDGPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8/c1-26-16-7-6-14(10-18(16)28-3)8-9-23-21(24)13-31-22(25)15-11-19(29-4)20(30-5)12-17(15)27-2/h6-7,10-12H,8-9,13H2,1-5H3,(H,23,24).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 433.46 g/mol, XLogP of 2.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 3446647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).