4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one

C20H31N3O — CID 120994951

IUPAC4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
SMILESCC(C)(CCC(=O)N1CCC(N2CCNCC2)C1)c1ccccc1
InChIInChI=1S/C20H31N3O/c1-20(2,17-6-4-3-5-7-17)10-8-19(24)23-13-9-18(16-23)22-14-11-21-12-15-22/h3-7,18,21H,8-16H2,1-2H3
InChIKeyACXBRDSEKXOYMD-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.25
Rot. Bonds5

About 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one

4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one (PubChem CID 120994951) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
PubChem CID120994951
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
SMILESCC(C)(CCC(=O)N1CCC(N2CCNCC2)C1)c1ccccc1
InChIInChI=1S/C20H31N3O/c1-20(2,17-6-4-3-5-7-17)10-8-19(24)23-13-9-18(16-23)22-14-11-21-12-15-22/h3-7,18,21H,8-16H2,1-2H3
InChIKeyACXBRDSEKXOYMD-UHFFFAOYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8aR)-7-(4-methyl-4-phenylpentanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 97241517
N-benzyl-N-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]acetamide
CID 120995809
3-cyclobutyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120996967
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
CID 120995124
1-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]pyridin-2-one
CID 120994925
3-phenyl-1-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 120997056
10-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]acridin-9-one;hydrochloride
CID 120996346
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one?
The IUPAC name of 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one (CID 120994951) is 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one is CC(C)(CCC(=O)N1CCC(N2CCNCC2)C1)c1ccccc1.
What is the InChIKey of 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one?
The InChIKey is ACXBRDSEKXOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-20(2,17-6-4-3-5-7-17)10-8-19(24)23-13-9-18(16-23)22-14-11-21-12-15-22/h3-7,18,21H,8-16H2,1-2H3.
What are the key properties of 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one?
4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one has a molecular weight of 329.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 120994951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).