N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C18H23NO3 — CID 84578203

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCC(NC(=O)c1cc2c(o1)CCCC2=O)C1CC2CCC1C2
InChIInChI=1S/C18H23NO3/c1-10(13-8-11-5-6-12(13)7-11)19-18(21)17-9-14-15(20)3-2-4-16(14)22-17/h9-13H,2-8H2,1H3,(H,19,21)
InChIKeyRWBNOQASVGSYMH-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.35
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 84578203) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID84578203
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCC(NC(=O)c1cc2c(o1)CCCC2=O)C1CC2CCC1C2
InChIInChI=1S/C18H23NO3/c1-10(13-8-11-5-6-12(13)7-11)19-18(21)17-9-14-15(20)3-2-4-16(14)22-17/h9-13H,2-8H2,1H3,(H,19,21)
InChIKeyRWBNOQASVGSYMH-UHFFFAOYSA-N
XLogP3.35
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-bromofuran-2-carboxamide
CID 1292970
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromofuran-2-carboxamide
CID 2932972
N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 2404747
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-5-carboxamide
CID 124893849
3-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1H-pyrazole-5-carboxamide
CID 64524412
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450842
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 124828152
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 98592255
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-4-carboxamide
CID 98104808
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 84578203) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CC(NC(=O)c1cc2c(o1)CCCC2=O)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is RWBNOQASVGSYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-10(13-8-11-5-6-12(13)7-11)19-18(21)17-9-14-15(20)3-2-4-16(14)22-17/h9-13H,2-8H2,1H3,(H,19,21).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 84578203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).