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

C21H25NO5 — CID 9290533

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cccc(C)c1
InChIInChI=1S/C21H25NO5/c1-5-22(13-16-9-10-18(25-3)19(12-16)26-4)20(23)14-27-21(24)17-8-6-7-15(2)11-17/h6-12H,5,13-14H2,1-4H3
InChIKeyISKGDVBFACVWNB-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.22
Rot. Bonds8

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

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 9290533) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
PubChem CID9290533
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cccc(C)c1
InChIInChI=1S/C21H25NO5/c1-5-22(13-16-9-10-18(25-3)19(12-16)26-4)20(23)14-27-21(24)17-8-6-7-15(2)11-17/h6-12H,5,13-14H2,1-4H3
InChIKeyISKGDVBFACVWNB-UHFFFAOYSA-N
XLogP3.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531127
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8597756
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 34429647
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 27973396
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N-ethylacetamide
CID 78808317

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate (CID 9290533) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1cccc(C)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is ISKGDVBFACVWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-22(13-16-9-10-18(25-3)19(12-16)26-4)20(23)14-27-21(24)17-8-6-7-15(2)11-17/h6-12H,5,13-14H2,1-4H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 9290533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).