[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C24H26N2O7 — CID 2466837

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC
InChIInChI=1S/C24H26N2O7/c1-15-20(16(2)33-26-15)13-31-19-8-6-18(7-9-19)24(28)32-14-23(27)25-12-17-5-10-21(29-3)22(11-17)30-4/h5-11H,12-14H2,1-4H3,(H,25,27)
InChIKeyAEABGMLKULWGIM-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.36
Rot. Bonds10

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2466837) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2466837
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC
InChIInChI=1S/C24H26N2O7/c1-15-20(16(2)33-26-15)13-31-19-8-6-18(7-9-19)24(28)32-14-23(27)25-12-17-5-10-21(29-3)22(11-17)30-4/h5-11H,12-14H2,1-4H3,(H,25,27)
InChIKeyAEABGMLKULWGIM-UHFFFAOYSA-N
XLogP3.36
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2466837) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is AEABGMLKULWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15-20(16(2)33-26-15)13-31-19-8-6-18(7-9-19)24(28)32-14-23(27)25-12-17-5-10-21(29-3)22(11-17)30-4/h5-11H,12-14H2,1-4H3,(H,25,27).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 454.48 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2466837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).