3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione

C20H19NO2 — CID 14838169

IUPAC3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESCc1cccc(C23CC(C2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C20H19NO2/c1-14-6-5-9-17(10-14)20-11-16(12-20)18(22)21(19(20)23)13-15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3
InChIKeyJKWGPEZUSGLOOM-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.21
Rot. Bonds3

About 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione

3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 14838169) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID14838169
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESCc1cccc(C23CC(C2)C(=O)N(Cc2ccccc2)C3=O)c1
InChIInChI=1S/C20H19NO2/c1-14-6-5-9-17(10-14)20-11-16(12-20)18(22)21(19(20)23)13-15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3
InChIKeyJKWGPEZUSGLOOM-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzetimide
CID 21847
Benzetimide Hydrochloride
CID 21846
Dexetimide
CID 30843
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
(3R)-3-Phenyl-1'-(phenylmethyl)(3,4'-bipiperidine)-2,6-dione
CID 30844
Meletimide
CID 15560447
Cinperene
CID 6433620
(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 57398782
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-methylphenyl)piperidine-4-carboxamide
CID 57397021
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 57398783
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(2-methylphenyl)piperidine-4-carboxamide
CID 57402264
(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(3-methylphenyl)piperidine-4-carboxamide
CID 57403991

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The IUPAC name of 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 14838169) is 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione.
What is the SMILES notation for 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The canonical SMILES for 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione is Cc1cccc(C23CC(C2)C(=O)N(Cc2ccccc2)C3=O)c1.
What is the InChIKey of 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is JKWGPEZUSGLOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-14-6-5-9-17(10-14)20-11-16(12-20)18(22)21(19(20)23)13-15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3.
What are the key properties of 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 305.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 14838169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).