1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

C22H24N2O4 — CID 108976596

IUPAC1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H24N2O4/c1-2-24(15-16-6-4-3-5-7-16)21(26)22(10-11-22)20(25)23-17-8-9-18-19(14-17)28-13-12-27-18/h3-9,14H,2,10-13,15H2,1H3,(H,23,25)
InChIKeyQUUSFIJLJLFJAG-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.23
Rot. Bonds6

About 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (PubChem CID 108976596) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
PubChem CID108976596
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H24N2O4/c1-2-24(15-16-6-4-3-5-7-16)21(26)22(10-11-22)20(25)23-17-8-9-18-19(14-17)28-13-12-27-18/h3-9,14H,2,10-13,15H2,1H3,(H,23,25)
InChIKeyQUUSFIJLJLFJAG-UHFFFAOYSA-N
XLogP3.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.23
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-(3-acetamidophenyl)-1-N'-benzyl-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976586
1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976566
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979235
1-N'-benzyl-1-N-(2,5-dimethylphenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976541
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-ethylpropanamide
CID 109022997
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032879
1-N'-(2,6-difluorophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983718
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (CID 108976596) is 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is CCN(Cc1ccccc1)C(=O)C1(C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The InChIKey is QUUSFIJLJLFJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-24(15-16-6-4-3-5-7-16)21(26)22(10-11-22)20(25)23-17-8-9-18-19(14-17)28-13-12-27-18/h3-9,14H,2,10-13,15H2,1H3,(H,23,25).
What are the key properties of 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).