[2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C17H14N2O6 — CID 2434245

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14N2O6/c18-16(21)10-1-4-12(5-2-10)19-15(20)8-23-17(22)11-3-6-13-14(7-11)25-9-24-13/h1-7H,8-9H2,(H2,18,21)(H,19,20)
InChIKeyRWVCJLURUIHSBT-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.31
Rot. Bonds5

About [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2434245) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2434245
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14N2O6/c18-16(21)10-1-4-12(5-2-10)19-15(20)8-23-17(22)11-3-6-13-14(7-11)25-9-24-13/h1-7H,8-9H2,(H2,18,21)(H,19,20)
InChIKeyRWVCJLURUIHSBT-UHFFFAOYSA-N
XLogP1.31
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2434245) is [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is RWVCJLURUIHSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c18-16(21)10-1-4-12(5-2-10)19-15(20)8-23-17(22)11-3-6-13-14(7-11)25-9-24-13/h1-7H,8-9H2,(H2,18,21)(H,19,20).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2434245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).