[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

C20H21NO7 — CID 18192142

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCCO3)c1O
InChIInChI=1S/C20H21NO7/c1-12(13-6-7-15-17(10-13)27-9-8-26-15)21-18(22)11-28-20(24)14-4-3-5-16(25-2)19(14)23/h3-7,10,12,23H,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJDANIJOAGRIVLC-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.21
Rot. Bonds6

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (PubChem CID 18192142) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
PubChem CID18192142
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCCO3)c1O
InChIInChI=1S/C20H21NO7/c1-12(13-6-7-15-17(10-13)27-9-8-26-15)21-18(22)11-28-20(24)14-4-3-5-16(25-2)19(14)23/h3-7,10,12,23H,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJDANIJOAGRIVLC-UHFFFAOYSA-N
XLogP2.21
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate 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-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16558889
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18192145
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664258
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9458076

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate (CID 18192142) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCCO3)c1O.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is JDANIJOAGRIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-12(13-6-7-15-17(10-13)27-9-8-26-15)21-18(22)11-28-20(24)14-4-3-5-16(25-2)19(14)23/h3-7,10,12,23H,8-9,11H2,1-2H3,(H,21,22).
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 387.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 18192142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).