N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide

C16H13FN2O4 — CID 3136649

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H13FN2O4/c17-11-2-1-3-12(7-11)19-16(21)15(20)18-8-10-4-5-13-14(6-10)23-9-22-13/h1-7H,8-9H2,(H,18,20)(H,19,21)
InChIKeyFJYCXNNHPZYQLQ-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.81
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide (PubChem CID 3136649) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
PubChem CID3136649
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C16H13FN2O4/c17-11-2-1-3-12(7-11)19-16(21)15(20)18-8-10-4-5-13-14(6-10)23-9-22-13/h1-7H,8-9H2,(H,18,20)(H,19,21)
InChIKeyFJYCXNNHPZYQLQ-UHFFFAOYSA-N
XLogP1.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.81
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'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-[(4-chlorophenyl)methyl]-N'-(3-fluorophenyl)oxamide
CID 2272581
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109190687
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584418
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)pyrimidine-5-carboxamide
CID 109258237
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide (CID 3136649) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide?
The InChIKey is FJYCXNNHPZYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-11-2-1-3-12(7-11)19-16(21)15(20)18-8-10-4-5-13-14(6-10)23-9-22-13/h1-7H,8-9H2,(H,18,20)(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide has a molecular weight of 316.29 g/mol, XLogP of 1.81, 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'-(3-fluorophenyl)oxamide is sourced from PubChem (CID 3136649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).