N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide

C16H14N2O4 — CID 2225580

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14N2O4/c19-15(16(20)18-12-4-2-1-3-5-12)17-9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,17,19)(H,18,20)
InChIKeyWIGBTGGMBHQHCD-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.67
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide (PubChem CID 2225580) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
PubChem CID2225580
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14N2O4/c19-15(16(20)18-12-4-2-1-3-5-12)17-9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,17,19)(H,18,20)
InChIKeyWIGBTGGMBHQHCD-UHFFFAOYSA-N
XLogP1.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide (CID 2225580) is N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide?
The InChIKey is WIGBTGGMBHQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-15(16(20)18-12-4-2-1-3-5-12)17-9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,17,19)(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide has a molecular weight of 298.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-phenyloxamide is sourced from PubChem (CID 2225580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).