2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C18H26N2O5S — CID 55409833

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S/c1-3-20(15-6-9-26(22,23)13-15)18(21)12-19(2)11-14-4-5-16-17(10-14)25-8-7-24-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3
InChIKeyBUTFROPSGZRSSA-UHFFFAOYSA-N
MW382.48 g/mol
LogP0.93
Rot. Bonds6

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 55409833) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID55409833
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O5S/c1-3-20(15-6-9-26(22,23)13-15)18(21)12-19(2)11-14-4-5-16-17(10-14)25-8-7-24-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3
InChIKeyBUTFROPSGZRSSA-UHFFFAOYSA-N
XLogP0.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 26509961
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003562
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841756
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26009338
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4965958
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]acetamide
CID 26685999
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 55409833) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(C)Cc1ccc2c(c1)OCCO2)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is BUTFROPSGZRSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-20(15-6-9-26(22,23)13-15)18(21)12-19(2)11-14-4-5-16-17(10-14)25-8-7-24-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 382.48 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 55409833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).