3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C24H31N3O6 — CID 24561001

IUPAC3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCCOc1ccc(NC(=O)CN(C)CCC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C24H31N3O6/c1-4-30-19-8-6-18(14-21(19)31-5-2)26-24(29)16-27(3)11-10-23(28)25-17-7-9-20-22(15-17)33-13-12-32-20/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyRYHQZBOCEQSADF-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.15
Rot. Bonds11

About 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 24561001) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID24561001
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCCOc1ccc(NC(=O)CN(C)CCC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC
InChIInChI=1S/C24H31N3O6/c1-4-30-19-8-6-18(14-21(19)31-5-2)26-24(29)16-27(3)11-10-23(28)25-17-7-9-20-22(15-17)33-13-12-32-20/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyRYHQZBOCEQSADF-UHFFFAOYSA-N
XLogP3.15
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 29375272
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 2994045
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
N-cyclopropyl-2-[3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoylamino]benzamide
CID 24589094
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-ethoxy-3-methoxyphenyl)-N-ethylprop-2-enamide
CID 24982975
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(3,4-diethoxyphenyl)acetamide
CID 27122687
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 25162519

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 24561001) is 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CCOc1ccc(NC(=O)CN(C)CCC(=O)Nc2ccc3c(c2)OCCO3)cc1OCC.
What is the InChIKey of 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is RYHQZBOCEQSADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-4-30-19-8-6-18(14-21(19)31-5-2)26-24(29)16-27(3)11-10-23(28)25-17-7-9-20-22(15-17)33-13-12-32-20/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 457.53 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 24561001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).