4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide

C22H20N2O5 — CID 7931452

IUPAC4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
SMILESCc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O5/c1-13-9-18(19(25)11-27-17-6-3-15(4-7-17)22(23)26)14(2)24(13)16-5-8-20-21(10-16)29-12-28-20/h3-10H,11-12H2,1-2H3,(H2,23,26)
InChIKeyYEAZMLHQYOBDME-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.18
Rot. Bonds6

About 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide

4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide (PubChem CID 7931452) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
PubChem CID7931452
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
SMILESCc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N2O5/c1-13-9-18(19(25)11-27-17-6-3-15(4-7-17)22(23)26)14(2)24(13)16-5-8-20-21(10-16)29-12-28-20/h3-10H,11-12H2,1-2H3,(H2,23,26)
InChIKeyYEAZMLHQYOBDME-UHFFFAOYSA-N
XLogP3.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2H-1,3-Benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 801538
(Z)-3-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyano-N-(4-methoxy-phenyl)-acrylamide
CID 1275231
[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2105938
N-(1,3-benzodioxol-5-yl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzamide
CID 2476997
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2498427
1-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenoxy)ethanone
CID 2631969
[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3900358
Ethyl 1-({4-[(3,4-dimethoxyphenyl)carbamoyl]cyclohexyl}methyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16022428
[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2097453
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2125103
4-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 2475350
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2500614

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide (CID 7931452) is 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide is Cc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The InChIKey is YEAZMLHQYOBDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13-9-18(19(25)11-27-17-6-3-15(4-7-17)22(23)26)14(2)24(13)16-5-8-20-21(10-16)29-12-28-20/h3-10H,11-12H2,1-2H3,(H2,23,26).
What are the key properties of 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide has a molecular weight of 392.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 7931452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).