3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one

C17H32N2O — CID 172604820

IUPAC3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(CCC2CCNCC2)CC1
InChIInChI=1S/C17H32N2O/c1-14(2)17(20)13-19-11-7-16(8-12-19)4-3-15-5-9-18-10-6-15/h14-16,18H,3-13H2,1-2H3
InChIKeyZRUNSOIFMNYJTG-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.70
Rot. Bonds6

About 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one

3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one (PubChem CID 172604820) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
PubChem CID172604820
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCC(CCC2CCNCC2)CC1
InChIInChI=1S/C17H32N2O/c1-14(2)17(20)13-19-11-7-16(8-12-19)4-3-15-5-9-18-10-6-15/h14-16,18H,3-13H2,1-2H3
InChIKeyZRUNSOIFMNYJTG-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
N-ethyl-5-[1-(3-methyl-2-oxobutyl)piperidin-4-yl]pentanamide
CID 164535755
ethane;3-methyl-1-piperidin-4-ylbutan-2-one
CID 172604297
1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
CID 79395094
3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
CID 176575579
3-methyl-1-piperidin-1-ylbutan-2-one
CID 160735866
N-methyl-1-(3-methyl-2-oxobutyl)piperidine-4-carboxamide
CID 79396383
3-methyl-1-[4-[(1-methylpyrrolidin-3-yl)methoxy]piperidin-1-yl]butan-2-one
CID 171800014
methane;3-methyl-1-(4-methylpiperazin-1-yl)butan-2-one;3-methyl-1-piperazin-1-ylbutan-2-one;3-methyl-1-piperidin-1-ylbutan-2-one
CID 159657528
1-(6-methylheptyl)-4-(3-piperidin-4-ylpropyl)piperidine
CID 123314475
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
CID 167366052
4-(3-methylbutyl)-1-(piperidin-4-ylmethyl)piperidine;hydrochloride
CID 119932466

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one (CID 172604820) is 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one is CC(C)C(=O)CN1CCC(CCC2CCNCC2)CC1.
What is the InChIKey of 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one?
The InChIKey is ZRUNSOIFMNYJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-14(2)17(20)13-19-11-7-16(8-12-19)4-3-15-5-9-18-10-6-15/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one?
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one has a molecular weight of 280.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 172604820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).