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

C15H25NO — CID 167366052

IUPAC3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
SMILESCC(C)C#CC1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C15H25NO/c1-12(2)5-6-14-7-9-16(10-8-14)11-15(17)13(3)4/h12-14H,7-11H2,1-4H3
InChIKeyLEQDYXZAIUMPPB-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.58
Rot. Bonds3

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

3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one (PubChem CID 167366052) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
PubChem CID167366052
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
SMILESCC(C)C#CC1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C15H25NO/c1-12(2)5-6-14-7-9-16(10-8-14)11-15(17)13(3)4/h12-14H,7-11H2,1-4H3
InChIKeyLEQDYXZAIUMPPB-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
ethane;1-ethyl-4-(3-methylbut-1-ynyl)piperidine
CID 154671858
3-methyl-1-piperidin-1-ylbutan-2-one
CID 160735866
N-methyl-1-(3-methyl-2-oxobutyl)piperidine-4-carboxamide
CID 79396383
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
CID 155740588
1-(3-aminopyrrolidin-1-yl)-3-methylbutan-2-one
CID 79395094
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
CID 162766934
3-methyl-1-[4-[3-(1-propan-2-ylpiperidin-4-yl)oxetan-3-yl]piperidin-1-yl]butan-2-one
CID 176580016
3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
CID 176575579
3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one
CID 79395365

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one (CID 167366052) is 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one is CC(C)C#CC1CCN(CC(=O)C(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one?
The InChIKey is LEQDYXZAIUMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-12(2)5-6-14-7-9-16(10-8-14)11-15(17)13(3)4/h12-14H,7-11H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one?
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one has a molecular weight of 235.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 167366052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).