2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide

C21H25NO2 — CID 175791693

IUPAC2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide
SMILESCC12CCC(C(=CC=C(Cc3ccccc3)C(N)=O)C1=O)C2(C)C
InChIInChI=1S/C21H25NO2/c1-20(2)17-11-12-21(20,3)18(23)16(17)10-9-15(19(22)24)13-14-7-5-4-6-8-14/h4-10,17H,11-13H2,1-3H3,(H2,22,24)
InChIKeyWEUKWPSYMVWFLX-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.59
Rot. Bonds4

About 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide

2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide (PubChem CID 175791693) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide.

Molecular Properties

Compound Name2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide
PubChem CID175791693
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide
SMILESCC12CCC(C(=CC=C(Cc3ccccc3)C(N)=O)C1=O)C2(C)C
InChIInChI=1S/C21H25NO2/c1-20(2)17-11-12-21(20,3)18(23)16(17)10-9-15(19(22)24)13-14-7-5-4-6-8-14/h4-10,17H,11-13H2,1-3H3,(H2,22,24)
InChIKeyWEUKWPSYMVWFLX-UHFFFAOYSA-N
XLogP3.59
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide?
The IUPAC name of 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide (CID 175791693) is 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide.
What is the SMILES notation for 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide?
The canonical SMILES for 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide is CC12CCC(C(=CC=C(Cc3ccccc3)C(N)=O)C1=O)C2(C)C.
What is the InChIKey of 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide?
The InChIKey is WEUKWPSYMVWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-20(2)17-11-12-21(20,3)18(23)16(17)10-9-15(19(22)24)13-14-7-5-4-6-8-14/h4-10,17H,11-13H2,1-3H3,(H2,22,24).
What are the key properties of 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide?
2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide has a molecular weight of 323.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide is sourced from PubChem (CID 175791693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).