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

C24H31NO8 — CID 5136759

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1OCC
InChIInChI=1S/C24H31NO8/c1-6-31-18-10-8-16(14-20(18)32-7-2)12-13-25-21(26)15-33-24(27)17-9-11-19(28-3)23(30-5)22(17)29-4/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,25,26)
InChIKeyZGBMSRFZSGNBQL-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.03
Rot. Bonds13

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

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 5136759) has the molecular formula C24H31NO8 and a molecular weight of 461.51 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID5136759
Molecular FormulaC24H31NO8
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1OCC
InChIInChI=1S/C24H31NO8/c1-6-31-18-10-8-16(14-20(18)32-7-2)12-13-25-21(26)15-33-24(27)17-9-11-19(28-3)23(30-5)22(17)29-4/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,25,26)
InChIKeyZGBMSRFZSGNBQL-UHFFFAOYSA-N
XLogP3.03
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.03
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-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 5136759) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is CCOc1ccc(CCNC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is ZGBMSRFZSGNBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO8/c1-6-31-18-10-8-16(14-20(18)32-7-2)12-13-25-21(26)15-33-24(27)17-9-11-19(28-3)23(30-5)22(17)29-4/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,25,26).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 461.51 g/mol, XLogP of 3.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 5136759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).