2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C20H26N2O3S — CID 110827817

IUPAC2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCN(CC)C(CNCC(=O)c1ccc2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C20H26N2O3S/c1-3-22(4-2)16(20-6-5-11-26-20)13-21-14-17(23)15-7-8-18-19(12-15)25-10-9-24-18/h5-8,11-12,16,21H,3-4,9-10,13-14H2,1-2H3
InChIKeySMDKWVRCUXUOMQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.37
Rot. Bonds9

About 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 110827817) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID110827817
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCN(CC)C(CNCC(=O)c1ccc2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C20H26N2O3S/c1-3-22(4-2)16(20-6-5-11-26-20)13-21-14-17(23)15-7-8-18-19(12-15)25-10-9-24-18/h5-8,11-12,16,21H,3-4,9-10,13-14H2,1-2H3
InChIKeySMDKWVRCUXUOMQ-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone with MolForge

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Related Compounds

2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830545
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone
CID 110827825
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110827798
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47031466
N-[2-(diethylamino)-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 112503925
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830523

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 110827817) is 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCN(CC)C(CNCC(=O)c1ccc2c(c1)OCCO2)c1cccs1.
What is the InChIKey of 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is SMDKWVRCUXUOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-3-22(4-2)16(20-6-5-11-26-20)13-21-14-17(23)15-7-8-18-19(12-15)25-10-9-24-18/h5-8,11-12,16,21H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 374.51 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 110827817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).