[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate

C18H17NO6 — CID 2555468

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-12-4-2-3-5-14(12)22-10-18(21)23-9-17(20)19-13-6-7-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,20)
InChIKeyXSSPZOYBKSSQND-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.28
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate (PubChem CID 2555468) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
PubChem CID2555468
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-12-4-2-3-5-14(12)22-10-18(21)23-9-17(20)19-13-6-7-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,20)
InChIKeyXSSPZOYBKSSQND-UHFFFAOYSA-N
XLogP2.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate (CID 2555468) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The InChIKey is XSSPZOYBKSSQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-12-4-2-3-5-14(12)22-10-18(21)23-9-17(20)19-13-6-7-15-16(8-13)25-11-24-15/h2-8H,9-11H2,1H3,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate has a molecular weight of 343.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 2555468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).