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

C21H28N2O4 — CID 60615197

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCC(C)(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1
InChIInChI=1S/C21H28N2O4/c1-14-5-7-21(2,8-6-14)22-20(25)15-11-19(24)23(13-15)16-3-4-17-18(12-16)27-10-9-26-17/h3-4,12,14-15H,5-11,13H2,1-2H3,(H,22,25)
InChIKeyHYPYRSBRWVNZMI-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.90
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 60615197) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID60615197
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCC(C)(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1
InChIInChI=1S/C21H28N2O4/c1-14-5-7-21(2,8-6-14)22-20(25)15-11-19(24)23(13-15)16-3-4-17-18(12-16)27-10-9-26-17/h3-4,12,14-15H,5-11,13H2,1-2H3,(H,22,25)
InChIKeyHYPYRSBRWVNZMI-UHFFFAOYSA-N
XLogP2.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
CID 7858734
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119565864
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 51876272
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
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-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 41188983

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide (CID 60615197) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide is CC1CCC(C)(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HYPYRSBRWVNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-5-7-21(2,8-6-14)22-20(25)15-11-19(24)23(13-15)16-3-4-17-18(12-16)27-10-9-26-17/h3-4,12,14-15H,5-11,13H2,1-2H3,(H,22,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.90, 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-(1,4-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 60615197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).