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

C21H28N2O4 — CID 42996336

IUPACN-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H28N2O4/c24-20-12-15(21(25)22-16-6-4-2-1-3-5-7-16)14-23(20)17-8-9-18-19(13-17)27-11-10-26-18/h8-9,13,15-16H,1-7,10-12,14H2,(H,22,25)
InChIKeyIQUJDEJLADHNAU-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.04
Rot. Bonds3

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

N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42996336) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42996336
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCCCCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H28N2O4/c24-20-12-15(21(25)22-16-6-4-2-1-3-5-7-16)14-23(20)17-8-9-18-19(13-17)27-11-10-26-18/h8-9,13,15-16H,1-7,10-12,14H2,(H,22,25)
InChIKeyIQUJDEJLADHNAU-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119387074
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S,2S)-2-methylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 51876272
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 43971265
N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119589879
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7554788
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41102116
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
CID 7858734
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 41319800
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
N-cyclododecyl-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791094
N-cycloheptyl-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189874

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 42996336) is N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(NC1CCCCCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IQUJDEJLADHNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-20-12-15(21(25)22-16-6-4-2-1-3-5-7-16)14-23(20)17-8-9-18-19(13-17)27-11-10-26-18/h8-9,13,15-16H,1-7,10-12,14H2,(H,22,25).
What are the key properties of N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42996336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).