3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C18H23NO2 — CID 2901922

IUPAC3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1C
InChIInChI=1S/C18H23NO2/c1-11-6-7-13(10-12(11)2)19-15(20)14-8-9-18(5,16(19)21)17(14,3)4/h6-7,10,14H,8-9H2,1-5H3
InChIKeyVWYJCKFOLRKAAP-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.62
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 2901922) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID2901922
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1C
InChIInChI=1S/C18H23NO2/c1-11-6-7-13(10-12(11)2)19-15(20)14-8-9-18(5,16(19)21)17(14,3)4/h6-7,10,14H,8-9H2,1-5H3
InChIKeyVWYJCKFOLRKAAP-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 2901922) is 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1ccc(N2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is VWYJCKFOLRKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11-6-7-13(10-12(11)2)19-15(20)14-8-9-18(5,16(19)21)17(14,3)4/h6-7,10,14H,8-9H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 285.39 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 2901922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).