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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Related Compounds

N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
CID 2943796
2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)N-(3-methoxyphenyl)-2-oxoacetamide
CID 5340774
N-Phenyl-1,3-benzodioxole-5-methanamine
CID 408359
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187
5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 10961112
3-Benzo[1,3]dioxol-4-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 11102188
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-phenylpiperazin-1-yl)carbamodithioate
CID 137634971

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).