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

C22H27NO7 — CID 9203431

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C22H27NO7/c1-6-23(13-15-10-11-17(26-2)19(12-15)28-4)20(24)14-30-22(25)16-8-7-9-18(27-3)21(16)29-5/h7-12H,6,13-14H2,1-5H3
InChIKeyHWSUDRVVWGAPEJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.93
Rot. Bonds10

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

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 9203431) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID9203431
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C22H27NO7/c1-6-23(13-15-10-11-17(26-2)19(12-15)28-4)20(24)14-30-22(25)16-8-7-9-18(27-3)21(16)29-5/h7-12H,6,13-14H2,1-5H3
InChIKeyHWSUDRVVWGAPEJ-UHFFFAOYSA-N
XLogP2.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 27973396
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
2-[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethoxy]-N-phenylbenzamide
CID 27876771
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 34429647
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531127
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040200
2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 9203431) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cccc(OC)c1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is HWSUDRVVWGAPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-6-23(13-15-10-11-17(26-2)19(12-15)28-4)20(24)14-30-22(25)16-8-7-9-18(27-3)21(16)29-5/h7-12H,6,13-14H2,1-5H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 417.46 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 9203431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).