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

C21H25NO6 — CID 9064778

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25NO6/c1-25-13-16-5-4-6-17(11-16)21(24)28-14-20(23)22-10-9-15-7-8-18(26-2)19(12-15)27-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,23)
InChIKeyORDNNYOQNZNKKS-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.37
Rot. Bonds10

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

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate (PubChem CID 9064778) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
PubChem CID9064778
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25NO6/c1-25-13-16-5-4-6-17(11-16)21(24)28-14-20(23)22-10-9-15-7-8-18(26-2)19(12-15)27-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,23)
InChIKeyORDNNYOQNZNKKS-UHFFFAOYSA-N
XLogP2.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064737
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623879
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate (CID 9064778) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
The InChIKey is ORDNNYOQNZNKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-25-13-16-5-4-6-17(11-16)21(24)28-14-20(23)22-10-9-15-7-8-18(26-2)19(12-15)27-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,23).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate has a molecular weight of 387.43 g/mol, XLogP of 2.37, 10 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-(methoxymethyl)benzoate is sourced from PubChem (CID 9064778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).