1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide

C23H26N2O4 — CID 60622444

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C(C)C)cc1
InChIInChI=1S/C23H26N2O4/c1-15(2)25(18-6-4-16(3)5-7-18)23(27)17-12-22(26)24(14-17)19-8-9-20-21(13-19)29-11-10-28-20/h4-9,13,15,17H,10-12,14H2,1-3H3
InChIKeyXHSWPWDTDAERKR-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.56
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 60622444) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID60622444
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C(C)C)cc1
InChIInChI=1S/C23H26N2O4/c1-15(2)25(18-6-4-16(3)5-7-18)23(27)17-12-22(26)24(14-17)19-8-9-20-21(13-19)29-11-10-28-20/h4-9,13,15,17H,10-12,14H2,1-3H3
InChIKeyXHSWPWDTDAERKR-UHFFFAOYSA-N
XLogP3.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580921
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 38589941
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
(2-chloro-5-methylphenyl) (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7984932

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide (CID 60622444) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N(C(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C(C)C)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is XHSWPWDTDAERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15(2)25(18-6-4-16(3)5-7-18)23(27)17-12-22(26)24(14-17)19-8-9-20-21(13-19)29-11-10-28-20/h4-9,13,15,17H,10-12,14H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 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-(4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 60622444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).