3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

C26H35NO8S2 — CID 88806816

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCC2(c3ccc4c(c3)OCCO4)S(=O)(=O)CCCS2(=O)=O)cc1OC
InChIInChI=1S/C26H35NO8S2/c1-27(13-10-20-6-8-22(32-2)24(18-20)33-3)12-4-11-26(36(28,29)16-5-17-37(26,30)31)21-7-9-23-25(19-21)35-15-14-34-23/h6-9,18-19H,4-5,10-17H2,1-3H3
InChIKeySLBOLGBJQKQSAA-UHFFFAOYSA-N
MW553.70 g/mol
LogP2.82
Rot. Bonds10

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 88806816) has the molecular formula C26H35NO8S2 and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID88806816
Molecular FormulaC26H35NO8S2
Molecular Weight553.70 g/mol
Exact Mass553.18
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCC2(c3ccc4c(c3)OCCO4)S(=O)(=O)CCCS2(=O)=O)cc1OC
InChIInChI=1S/C26H35NO8S2/c1-27(13-10-20-6-8-22(32-2)24(18-20)33-3)12-4-11-26(36(28,29)16-5-17-37(26,30)31)21-7-9-23-25(19-21)35-15-14-34-23/h6-9,18-19H,4-5,10-17H2,1-3H3
InChIKeySLBOLGBJQKQSAA-UHFFFAOYSA-N
XLogP2.82
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine with MolForge

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-methylpentan-1-amine
CID 88806730
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine
CID 88806920
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride
CID 88806286
3-[2-(3,4-dimethoxyphenyl)-1,3-dioxolan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 59815173
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758370
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid
CID 70406661
3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 19382798
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine
CID 22758419
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (CID 88806816) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is COc1ccc(CCN(C)CCCC2(c3ccc4c(c3)OCCO4)S(=O)(=O)CCCS2(=O)=O)cc1OC.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is SLBOLGBJQKQSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO8S2/c1-27(13-10-20-6-8-22(32-2)24(18-20)33-3)12-4-11-26(36(28,29)16-5-17-37(26,30)31)21-7-9-23-25(19-21)35-15-14-34-23/h6-9,18-19H,4-5,10-17H2,1-3H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 553.70 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 88806816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).