1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide

C20H20N2O4 — CID 108976433

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
SMILESCN(C(=O)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-22(15-5-3-2-4-6-15)19(24)20(9-10-20)18(23)21-12-14-7-8-16-17(11-14)26-13-25-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyCXTWPXKCCKFWNC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.47
Rot. Bonds5

About 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 108976433) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
PubChem CID108976433
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
SMILESCN(C(=O)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-22(15-5-3-2-4-6-15)19(24)20(9-10-20)18(23)21-12-14-7-8-16-17(11-14)26-13-25-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyCXTWPXKCCKFWNC-UHFFFAOYSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976442
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976431
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973295
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-phenylbutan-2-yl]urea
CID 95760870
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide (CID 108976433) is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide is CN(C(=O)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
The InChIKey is CXTWPXKCCKFWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-22(15-5-3-2-4-6-15)19(24)20(9-10-20)18(23)21-12-14-7-8-16-17(11-14)26-13-25-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,23).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).