4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

C17H18N2O4 — CID 3239225

IUPAC4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C17H18N2O4/c1-9-15(11(3)20)10(2)18-16(9)17(21)19-12-4-5-13-14(8-12)23-7-6-22-13/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)
InChIKeyJXRJLDVOEJJWAP-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.86
Rot. Bonds3

About 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 3239225) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID3239225
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C17H18N2O4/c1-9-15(11(3)20)10(2)18-16(9)17(21)19-12-4-5-13-14(8-12)23-7-6-22-13/h4-5,8,18H,6-7H2,1-3H3,(H,19,21)
InChIKeyJXRJLDVOEJJWAP-UHFFFAOYSA-N
XLogP2.86
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597577
4-acetyl-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 5033969
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110863302
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
4-acetyl-3,5-dimethyl-N-[1-(2-morpholin-4-ylethyl)indol-5-yl]-1H-pyrrole-2-carboxamide
CID 49498040
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethylfuran-3-carboxamide
CID 112521563
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 24982050
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 3239225) is 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is JXRJLDVOEJJWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9-15(11(3)20)10(2)18-16(9)17(21)19-12-4-5-13-14(8-12)23-7-6-22-13/h4-5,8,18H,6-7H2,1-3H3,(H,19,21).
What are the key properties of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 314.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3239225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).