1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one

C13H21N3O — CID 116563440

IUPAC1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one
SMILESCn1ccnc1CC(=O)CCC1CCNCC1
InChIInChI=1S/C13H21N3O/c1-16-9-8-15-13(16)10-12(17)3-2-11-4-6-14-7-5-11/h8-9,11,14H,2-7,10H2,1H3
InChIKeyOCYLCXWIBYMUQS-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.31
Rot. Bonds5

About 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one

1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one (PubChem CID 116563440) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one
PubChem CID116563440
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one
SMILESCn1ccnc1CC(=O)CCC1CCNCC1
InChIInChI=1S/C13H21N3O/c1-16-9-8-15-13(16)10-12(17)3-2-11-4-6-14-7-5-11/h8-9,11,14H,2-7,10H2,1H3
InChIKeyOCYLCXWIBYMUQS-UHFFFAOYSA-N
XLogP1.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylimidazol-2-yl)-3-(thian-4-yl)propan-2-one
CID 105116333
7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116574886
1-(2-methyltetrazol-5-yl)-4-piperidin-4-ylbutan-2-one
CID 107061940
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
1-(azetidin-3-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 116583786
2-(1-methylimidazol-2-yl)-1-piperidin-3-ylethanone
CID 116548056
N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 54873646
1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
CID 79743927
4-(2-methoxyethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 102927313
1-(1-methylimidazol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105116272
N-[(1-methylimidazol-2-yl)methyl]-3-piperidin-4-yloxypropanamide
CID 63902997
1-(1-methylimidazol-2-yl)-3-morpholin-3-ylpropan-2-one
CID 116595774

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one (CID 116563440) is 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one is Cn1ccnc1CC(=O)CCC1CCNCC1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one?
The InChIKey is OCYLCXWIBYMUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-9-8-15-13(16)10-12(17)3-2-11-4-6-14-7-5-11/h8-9,11,14H,2-7,10H2,1H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one?
1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one is sourced from PubChem (CID 116563440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).