[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid

C17H18BNO5 — CID 166518703

IUPAC[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BNO5/c1-11-8-13(18(21)22)3-2-12(11)9-17(20)19-14-4-5-15-16(10-14)24-7-6-23-15/h2-5,8,10,21-22H,6-7,9H2,1H3,(H,19,20)
InChIKeyRGGMCSVZYLIERH-UHFFFAOYSA-N
MW327.15 g/mol
LogP0.63
Rot. Bonds4

About [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid

[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid (PubChem CID 166518703) has the molecular formula C17H18BNO5 and a molecular weight of 327.15 g/mol. Its IUPAC name is [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid
PubChem CID166518703
Molecular FormulaC17H18BNO5
Molecular Weight327.15 g/mol
Exact Mass327.13
IUPAC Name[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BNO5/c1-11-8-13(18(21)22)3-2-12(11)9-17(20)19-14-4-5-15-16(10-14)24-7-6-23-15/h2-5,8,10,21-22H,6-7,9H2,1H3,(H,19,20)
InChIKeyRGGMCSVZYLIERH-UHFFFAOYSA-N
XLogP0.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110768018
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(4-fluorophenyl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110770195
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide
CID 45492808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylphenyl)methyl]propanediamide
CID 108945839
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)acetamide
CID 43389718

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid?
The IUPAC name of [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid (CID 166518703) is [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid?
The canonical SMILES for [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid is Cc1cc(B(O)O)ccc1CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid?
The InChIKey is RGGMCSVZYLIERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO5/c1-11-8-13(18(21)22)3-2-12(11)9-17(20)19-14-4-5-15-16(10-14)24-7-6-23-15/h2-5,8,10,21-22H,6-7,9H2,1H3,(H,19,20).
What are the key properties of [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid?
[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid has a molecular weight of 327.15 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-methylphenyl]boronic acid is sourced from PubChem (CID 166518703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).