2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid

C14H17NO6 — CID 79468465

IUPAC2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
SMILESCC1Oc2ccccc2OC1C(=O)NCCOCC(=O)O
InChIInChI=1S/C14H17NO6/c1-9-13(14(18)15-6-7-19-8-12(16)17)21-11-5-3-2-4-10(11)20-9/h2-5,9,13H,6-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyIMEPOSNZEZRQPC-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.43
Rot. Bonds6

About 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid

2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid (PubChem CID 79468465) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
PubChem CID79468465
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
SMILESCC1Oc2ccccc2OC1C(=O)NCCOCC(=O)O
InChIInChI=1S/C14H17NO6/c1-9-13(14(18)15-6-7-19-8-12(16)17)21-11-5-3-2-4-10(11)20-9/h2-5,9,13H,6-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyIMEPOSNZEZRQPC-UHFFFAOYSA-N
XLogP0.43
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid (CID 79468465) is 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid is CC1Oc2ccccc2OC1C(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid?
The InChIKey is IMEPOSNZEZRQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9-13(14(18)15-6-7-19-8-12(16)17)21-11-5-3-2-4-10(11)20-9/h2-5,9,13H,6-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid?
2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79468465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).