(5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one

C17H23NO2 — CID 10826127

IUPAC(5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one
SMILESCOC1(C)C/C=C/CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C17H23NO2/c1-17(20-2)12-8-3-4-9-13-18(16(17)19)14-15-10-6-5-7-11-15/h3,5-8,10-11H,4,9,12-14H2,1-2H3/b8-3+
InChIKeyKQPALKYALQSMOB-FPYGCLRLSA-N
MW273.38 g/mol
LogP3.16
Rot. Bonds3

About (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one

(5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one (PubChem CID 10826127) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one.

Molecular Properties

Compound Name(5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one
PubChem CID10826127
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one
SMILESCOC1(C)C/C=C/CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C17H23NO2/c1-17(20-2)12-8-3-4-9-13-18(16(17)19)14-15-10-6-5-7-11-15/h3,5-8,10-11H,4,9,12-14H2,1-2H3/b8-3+
InChIKeyKQPALKYALQSMOB-FPYGCLRLSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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dimethyl 7-benzyl-6-oxo-1-oxa-7-azadispiro[2.1.55.23]dodec-11-ene-11,12-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one?
The IUPAC name of (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one (CID 10826127) is (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one.
What is the SMILES notation for (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one?
The canonical SMILES for (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one is COC1(C)C/C=C/CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one?
The InChIKey is KQPALKYALQSMOB-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(20-2)12-8-3-4-9-13-18(16(17)19)14-15-10-6-5-7-11-15/h3,5-8,10-11H,4,9,12-14H2,1-2H3/b8-3+.
What are the key properties of (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one?
(5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one has a molecular weight of 273.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-8-methoxy-8-methyl-2,3,4,7-tetrahydroazonin-9-one is sourced from PubChem (CID 10826127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).