1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide

C20H20N2O4 — CID 108976431

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cccc(NC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H20N2O4/c1-13-3-2-4-15(9-13)22-19(24)20(7-8-20)18(23)21-11-14-5-6-16-17(10-14)26-12-25-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyBZTATJXLIYFGNC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.76
Rot. Bonds5

About 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976431) 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'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976431
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cccc(NC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H20N2O4/c1-13-3-2-4-15(9-13)22-19(24)20(7-8-20)18(23)21-11-14-5-6-16-17(10-14)26-12-25-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyBZTATJXLIYFGNC-UHFFFAOYSA-N
XLogP2.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
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'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976489
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N'-(1,3-benzodioxol-5-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975024
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'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108976462
1-N'-(3-methylphenyl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974958
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 108976431) is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide is Cc1cccc(NC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BZTATJXLIYFGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-3-2-4-15(9-13)22-19(24)20(7-8-20)18(23)21-11-14-5-6-16-17(10-14)26-12-25-16/h2-6,9-10H,7-8,11-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 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'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).