[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

C21H25NO8 — CID 2566071

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C21H25NO8/c1-25-15-7-6-13(8-17(15)27-3)11-22-20(23)12-30-21(24)14-9-18(28-4)19(29-5)10-16(14)26-2/h6-10H,11-12H2,1-5H3,(H,22,23)
InChIKeyANPMDMCXVDBTIO-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.20
Rot. Bonds10

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2566071) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2566071
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC
InChIInChI=1S/C21H25NO8/c1-25-15-7-6-13(8-17(15)27-3)11-22-20(23)12-30-21(24)14-9-18(28-4)19(29-5)10-16(14)26-2/h6-10H,11-12H2,1-5H3,(H,22,23)
InChIKeyANPMDMCXVDBTIO-UHFFFAOYSA-N
XLogP2.20
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate 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)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2587253
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484869
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308503
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
CID 2372721

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2566071) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1ccc(CNC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is ANPMDMCXVDBTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8/c1-25-15-7-6-13(8-17(15)27-3)11-22-20(23)12-30-21(24)14-9-18(28-4)19(29-5)10-16(14)26-2/h6-10H,11-12H2,1-5H3,(H,22,23).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 419.43 g/mol, XLogP of 2.20, 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] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2566071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).