[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate

C21H22ClNO6 — CID 8812952

IUPAC[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1Cl
InChIInChI=1S/C21H22ClNO6/c1-13-9-16(4-5-17(13)22)28-12-21(25)29-11-20(24)23-14(2)15-3-6-18-19(10-15)27-8-7-26-18/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyHQESDTAFXIZXQX-CQSZACIVSA-N
MW419.86 g/mol
LogP3.22
Rot. Bonds7

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 8812952) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID8812952
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1Cl
InChIInChI=1S/C21H22ClNO6/c1-13-9-16(4-5-17(13)22)28-12-21(25)29-11-20(24)23-14(2)15-3-6-18-19(10-15)27-8-7-26-18/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyHQESDTAFXIZXQX-CQSZACIVSA-N
XLogP3.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate 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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetate
CID 18293002
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43916161
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273558
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956413
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-ethylphenoxy)acetamide
CID 43019131
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 24543065

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate (CID 8812952) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is HQESDTAFXIZXQX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-13-9-16(4-5-17(13)22)28-12-21(25)29-11-20(24)23-14(2)15-3-6-18-19(10-15)27-8-7-26-18/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate?
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 419.86 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 8812952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).