N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide

C21H27NO2 — CID 174391499

IUPACN-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCCC(=O)NC1CC2(C)C(=O)C(=Cc3ccccc3)C1(C)C2(C)C
InChIInChI=1S/C21H27NO2/c1-6-17(23)22-16-13-20(4)18(24)15(21(16,5)19(20,2)3)12-14-10-8-7-9-11-14/h7-12,16H,6,13H2,1-5H3,(H,22,23)
InChIKeyQZOABAQXKUADIR-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.99
Rot. Bonds3

About N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide

N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide (PubChem CID 174391499) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide.

Molecular Properties

Compound NameN-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide
PubChem CID174391499
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCCC(=O)NC1CC2(C)C(=O)C(=Cc3ccccc3)C1(C)C2(C)C
InChIInChI=1S/C21H27NO2/c1-6-17(23)22-16-13-20(4)18(24)15(21(16,5)19(20,2)3)12-14-10-8-7-9-11-14/h7-12,16H,6,13H2,1-5H3,(H,22,23)
InChIKeyQZOABAQXKUADIR-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 140655203
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)propanamide
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CID 134945040
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CID 598624
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CID 133160348
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CID 110820721
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
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N-(2,2-dimethylcyclopentyl)propanamide;ethane
CID 171523007
carbanide;N-[3,3-diethyl-5-(propanoylamino)cyclohexyl]propanamide;titanium(2+)
CID 23292836
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CID 110441332

Frequently Asked Questions

What is the IUPAC name of N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide?
The IUPAC name of N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide (CID 174391499) is N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide.
What is the SMILES notation for N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide?
The canonical SMILES for N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide is CCC(=O)NC1CC2(C)C(=O)C(=Cc3ccccc3)C1(C)C2(C)C.
What is the InChIKey of N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide?
The InChIKey is QZOABAQXKUADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-6-17(23)22-16-13-20(4)18(24)15(21(16,5)19(20,2)3)12-14-10-8-7-9-11-14/h7-12,16H,6,13H2,1-5H3,(H,22,23).
What are the key properties of N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide?
N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide has a molecular weight of 325.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide is sourced from PubChem (CID 174391499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).