(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C22H21NO — CID 15517827

IUPAC(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C\c1ccccc1)C(=O)/C2=C/c1ccccc1
InChIInChI=1S/C22H21NO/c1-23-20-12-13-21(23)19(15-17-10-6-3-7-11-17)22(24)18(20)14-16-8-4-2-5-9-16/h2-11,14-15,20-21H,12-13H2,1H3/b18-14+,19-15+
InChIKeyUYTWVEVNIDBOOP-JSAVKQRWSA-N
MW315.42 g/mol
LogP4.20
Rot. Bonds2

About (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 15517827) has the molecular formula C22H21NO and a molecular weight of 315.42 g/mol. Its IUPAC name is (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID15517827
Molecular FormulaC22H21NO
Molecular Weight315.42 g/mol
Exact Mass315.16
IUPAC Name(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C\c1ccccc1)C(=O)/C2=C/c1ccccc1
InChIInChI=1S/C22H21NO/c1-23-20-12-13-21(23)19(15-17-10-6-3-7-11-17)22(24)18(20)14-16-8-4-2-5-9-16/h2-11,14-15,20-21H,12-13H2,1H3/b18-14+,19-15+
InChIKeyUYTWVEVNIDBOOP-JSAVKQRWSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 15517827) is (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1/C(=C\c1ccccc1)C(=O)/C2=C/c1ccccc1.
What is the InChIKey of (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UYTWVEVNIDBOOP-JSAVKQRWSA-N. The full InChI is InChI=1S/C22H21NO/c1-23-20-12-13-21(23)19(15-17-10-6-3-7-11-17)22(24)18(20)14-16-8-4-2-5-9-16/h2-11,14-15,20-21H,12-13H2,1H3/b18-14+,19-15+.
What are the key properties of (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 315.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-dibenzylidene-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 15517827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).