N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide

C17H13N3O4 — CID 108508533

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
SMILESN#Cc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O4/c18-8-11-1-4-13(5-2-11)20-17(22)16(21)19-9-12-3-6-14-15(7-12)24-10-23-14/h1-7H,9-10H2,(H,19,21)(H,20,22)
InChIKeyVVIMVOYZDVVEFK-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.54
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide (PubChem CID 108508533) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
PubChem CID108508533
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
SMILESN#Cc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13N3O4/c18-8-11-1-4-13(5-2-11)20-17(22)16(21)19-9-12-3-6-14-15(7-12)24-10-23-14/h1-7H,9-10H2,(H,19,21)(H,20,22)
InChIKeyVVIMVOYZDVVEFK-UHFFFAOYSA-N
XLogP1.54
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508572
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109234637
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide (CID 108508533) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide is N#Cc1ccc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide?
The InChIKey is VVIMVOYZDVVEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-8-11-1-4-13(5-2-11)20-17(22)16(21)19-9-12-3-6-14-15(7-12)24-10-23-14/h1-7H,9-10H2,(H,19,21)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide has a molecular weight of 323.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide is sourced from PubChem (CID 108508533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).