3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride

C13H26ClN3O — CID 120995440

IUPAC3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C13H25N3O.ClH/c1-11(2)9-13(17)16-6-3-12(10-16)15-7-4-14-5-8-15;/h11-12,14H,3-10H2,1-2H3;1H
InChIKeyAMVBBKNHHGBAME-UHFFFAOYSA-N
MW275.82 g/mol
LogP0.96
Rot. Bonds3

About 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride

3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride (PubChem CID 120995440) has the molecular formula C13H26ClN3O and a molecular weight of 275.82 g/mol. Its IUPAC name is 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
PubChem CID120995440
Molecular FormulaC13H26ClN3O
Molecular Weight275.82 g/mol
Exact Mass275.18
IUPAC Name3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C13H25N3O.ClH/c1-11(2)9-13(17)16-6-3-12(10-16)15-7-4-14-5-8-15;/h11-12,14H,3-10H2,1-2H3;1H
InChIKeyAMVBBKNHHGBAME-UHFFFAOYSA-N
XLogP0.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120997503
2-butan-2-yloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120995473
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
2-(4-methylcyclohexyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996941
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
2,2-dimethyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996566
3-cyclobutyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120996967
1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
CID 112739428
2-cycloheptyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997204
2-[4-(2-methylpropoxy)phenyl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997228
2,2-dicyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995474

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride (CID 120995440) is 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride is CC(C)CC(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is AMVBBKNHHGBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.ClH/c1-11(2)9-13(17)16-6-3-12(10-16)15-7-4-14-5-8-15;/h11-12,14H,3-10H2,1-2H3;1H.
What are the key properties of 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride?
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 275.82 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120995440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).