1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H22N2O4 — CID 42909279

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-14(2)9-16(8-13)22-21(25)15-10-20(24)23(12-15)17-3-4-18-19(11-17)27-6-5-26-18/h3-4,7-9,11,15H,5-6,10,12H2,1-2H3,(H,22,25)
InChIKeyCMBIQFBONQGBPF-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.07
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42909279) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42909279
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-14(2)9-16(8-13)22-21(25)15-10-20(24)23(12-15)17-3-4-18-19(11-17)27-6-5-26-18/h3-4,7-9,11,15H,5-6,10,12H2,1-2H3,(H,22,25)
InChIKeyCMBIQFBONQGBPF-UHFFFAOYSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
N-(2-chloro-4,6-dimethylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077926
(3R)-N-(3,5-dimethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 880261
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26213308
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22107880
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41077095
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42909279) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CMBIQFBONQGBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-14(2)9-16(8-13)22-21(25)15-10-20(24)23(12-15)17-3-4-18-19(11-17)27-6-5-26-18/h3-4,7-9,11,15H,5-6,10,12H2,1-2H3,(H,22,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42909279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).