1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one

C11H17NO — CID 131067309

IUPAC1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CC(C)CCC1C
InChIInChI=1S/C11H17NO/c1-4-5-11(13)12-8-9(2)6-7-10(12)3/h9-10H,6-8H2,1-3H3
InChIKeyZEPAHIRTFPSQBX-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.66
Rot. Bonds

About 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one

1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one (PubChem CID 131067309) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
PubChem CID131067309
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CC(C)CCC1C
InChIInChI=1S/C11H17NO/c1-4-5-11(13)12-8-9(2)6-7-10(12)3/h9-10H,6-8H2,1-3H3
InChIKeyZEPAHIRTFPSQBX-UHFFFAOYSA-N
XLogP1.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylpiperidin-1-yl)ethanone;ethane
CID 156753838
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]but-2-yn-1-one
CID 107990772
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
cyclohexyl-[(2R,5S)-2,5-dimethylpiperidin-1-yl]methanone
CID 145040393
ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 178118742
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 118357209
(2,5-dimethylpiperidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 104914142
(2,5-dimethylpiperidin-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 104914141
3-(2,5-dimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550866
N-cyclobutyl-2,5-dimethylpiperidine-1-carboxamide
CID 115664848

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one (CID 131067309) is 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CC(C)CCC1C.
What is the InChIKey of 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one?
The InChIKey is ZEPAHIRTFPSQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-5-11(13)12-8-9(2)6-7-10(12)3/h9-10H,6-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one?
1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 131067309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).