[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C22H25NO7 — CID 46670865

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)C2Oc3ccccc3OC2C)cc1OCC
InChIInChI=1S/C22H25NO7/c1-4-26-16-11-10-15(12-19(16)27-5-2)23-20(24)13-28-22(25)21-14(3)29-17-8-6-7-9-18(17)30-21/h6-12,14,21H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyWTUQBTWPSZGWSF-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.19
Rot. Bonds8

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 46670865) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID46670865
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)C2Oc3ccccc3OC2C)cc1OCC
InChIInChI=1S/C22H25NO7/c1-4-26-16-11-10-15(12-19(16)27-5-2)23-20(24)13-28-22(25)21-14(3)29-17-8-6-7-9-18(17)30-21/h6-12,14,21H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyWTUQBTWPSZGWSF-UHFFFAOYSA-N
XLogP3.19
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55357138
N-(3,4-dipropoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46807965
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670919
[2-(cyclopentylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 47015863
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759935
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 46670865) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)C2Oc3ccccc3OC2C)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WTUQBTWPSZGWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-4-26-16-11-10-15(12-19(16)27-5-2)23-20(24)13-28-22(25)21-14(3)29-17-8-6-7-9-18(17)30-21/h6-12,14,21H,4-5,13H2,1-3H3,(H,23,24).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 46670865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).