3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione

C30H39NO3 — CID 22064765

IUPAC3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C30H39NO3/c1-4-30(2,3)28(33)29(34)31-22-12-11-17-26(31)27(32)25(20-18-23-13-7-5-8-14-23)21-19-24-15-9-6-10-16-24/h5-10,13-16,25-26H,4,11-12,17-22H2,1-3H3
InChIKeyVVJIMUFLVQEPSW-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.82
Rot. Bonds11

About 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione (PubChem CID 22064765) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
PubChem CID22064765
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C30H39NO3/c1-4-30(2,3)28(33)29(34)31-22-12-11-17-26(31)27(32)25(20-18-23-13-7-5-8-14-23)21-19-24-15-9-6-10-16-24/h5-10,13-16,25-26H,4,11-12,17-22H2,1-3H3
InChIKeyVVJIMUFLVQEPSW-UHFFFAOYSA-N
XLogP5.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione with MolForge

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Related Compounds

3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 57319503
S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 11750598
(2S)-2-[(1R)-1-cyclohexyl-3-phenylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
CID 150416478
benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 141253889
1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67575282
[(1R)-1,3-diphenylpropyl] 1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67632989
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione (CID 22064765) is 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione?
The InChIKey is VVJIMUFLVQEPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO3/c1-4-30(2,3)28(33)29(34)31-22-12-11-17-26(31)27(32)25(20-18-23-13-7-5-8-14-23)21-19-24-15-9-6-10-16-24/h5-10,13-16,25-26H,4,11-12,17-22H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione has a molecular weight of 461.65 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 22064765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).