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

C21H25NO6 — CID 9018288

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)COc1ccccc1
InChIInChI=1S/C21H25NO6/c1-4-22(13-16-10-11-18(25-2)19(12-16)26-3)20(23)14-28-21(24)15-27-17-8-6-5-7-9-17/h5-12H,4,13-15H2,1-3H3
InChIKeyYSYNLOPTLMBZKX-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.67
Rot. Bonds10

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

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate (PubChem CID 9018288) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
PubChem CID9018288
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)COc1ccccc1
InChIInChI=1S/C21H25NO6/c1-4-22(13-16-10-11-18(25-2)19(12-16)26-3)20(23)14-28-21(24)15-27-17-8-6-5-7-9-17/h5-12H,4,13-15H2,1-3H3
InChIKeyYSYNLOPTLMBZKX-UHFFFAOYSA-N
XLogP2.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 34429647
2-[4-(cyanomethyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55401705
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N-ethylacetamide
CID 78808317
2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 27876771
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 9017608
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 27973396
N-benzyl-N-ethyl-2-(2-methoxyphenoxy)acetamide
CID 78762319

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate (CID 9018288) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)COc1ccccc1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is YSYNLOPTLMBZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-22(13-16-10-11-18(25-2)19(12-16)26-3)20(23)14-28-21(24)15-27-17-8-6-5-7-9-17/h5-12H,4,13-15H2,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 387.43 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 9018288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).