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

C23H26ClNO5 — CID 16591862

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClNO5/c1-15(2)22(17-4-6-18(24)7-5-17)23(27)30-14-21(26)25-10-9-16-3-8-19-20(13-16)29-12-11-28-19/h3-8,13,15,22H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyWNGCVEGIGJVBIA-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.75
Rot. Bonds8

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

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 16591862) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID16591862
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClNO5/c1-15(2)22(17-4-6-18(24)7-5-17)23(27)30-14-21(26)25-10-9-16-3-8-19-20(13-16)29-12-11-28-19/h3-8,13,15,22H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyWNGCVEGIGJVBIA-UHFFFAOYSA-N
XLogP3.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate with MolForge

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209299
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622095
2-(2,5-dichlorophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 24681127
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 16591598
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591882
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16595785

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 16591862) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OCC(=O)NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is WNGCVEGIGJVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-15(2)22(17-4-6-18(24)7-5-17)23(27)30-14-21(26)25-10-9-16-3-8-19-20(13-16)29-12-11-28-19/h3-8,13,15,22H,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 431.92 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 16591862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).