3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide

C22H15N3O4 — CID 109057769

IUPAC3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
SMILESN#Cc1cccc(NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C22H15N3O4/c23-12-14-3-1-6-17(9-14)24-21(26)15-4-2-5-16(10-15)22(27)25-18-7-8-19-20(11-18)29-13-28-19/h1-11H,13H2,(H,24,26)(H,25,27)
InChIKeyPMZVGZQJOOCGNG-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.79
Rot. Bonds4

About 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide

3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide (PubChem CID 109057769) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
PubChem CID109057769
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
SMILESN#Cc1cccc(NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C22H15N3O4/c23-12-14-3-1-6-17(9-14)24-21(26)15-4-2-5-16(10-15)22(27)25-18-7-8-19-20(11-18)29-13-28-19/h1-11H,13H2,(H,24,26)(H,25,27)
InChIKeyPMZVGZQJOOCGNG-UHFFFAOYSA-N
XLogP3.79
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-(4-cyanophenyl)pyridine-3,5-dicarboxamide
CID 109109030
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057628
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chlorophenyl)pyridine-3,5-dicarboxamide
CID 109108795
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
3-N-(3-chloro-4-fluorophenyl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057592
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide (CID 109057769) is 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide is N#Cc1cccc(NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide?
The InChIKey is PMZVGZQJOOCGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c23-12-14-3-1-6-17(9-14)24-21(26)15-4-2-5-16(10-15)22(27)25-18-7-8-19-20(11-18)29-13-28-19/h1-11H,13H2,(H,24,26)(H,25,27).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide?
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide has a molecular weight of 385.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109057769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).