1-(1-but-3-ynylpiperidin-4-yl)ethanone

C11H17NO — CID 63846870

IUPAC1-(1-but-3-ynylpiperidin-4-yl)ethanone
SMILESC#CCCN1CCC(C(C)=O)CC1
InChIInChI=1S/C11H17NO/c1-3-4-7-12-8-5-11(6-9-12)10(2)13/h1,11H,4-9H2,2H3
InChIKeyNTFKHKFPYPQYDP-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.31
Rot. Bonds3

About 1-(1-but-3-ynylpiperidin-4-yl)ethanone

1-(1-but-3-ynylpiperidin-4-yl)ethanone (PubChem CID 63846870) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(1-but-3-ynylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-but-3-ynylpiperidin-4-yl)ethanone
PubChem CID63846870
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(1-but-3-ynylpiperidin-4-yl)ethanone
SMILESC#CCCN1CCC(C(C)=O)CC1
InChIInChI=1S/C11H17NO/c1-3-4-7-12-8-5-11(6-9-12)10(2)13/h1,11H,4-9H2,2H3
InChIKeyNTFKHKFPYPQYDP-UHFFFAOYSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-but-3-ynylpiperidin-4-yl)ethanone?
The IUPAC name of 1-(1-but-3-ynylpiperidin-4-yl)ethanone (CID 63846870) is 1-(1-but-3-ynylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-(1-but-3-ynylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-(1-but-3-ynylpiperidin-4-yl)ethanone is C#CCCN1CCC(C(C)=O)CC1.
What is the InChIKey of 1-(1-but-3-ynylpiperidin-4-yl)ethanone?
The InChIKey is NTFKHKFPYPQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-7-12-8-5-11(6-9-12)10(2)13/h1,11H,4-9H2,2H3.
What are the key properties of 1-(1-but-3-ynylpiperidin-4-yl)ethanone?
1-(1-but-3-ynylpiperidin-4-yl)ethanone has a molecular weight of 179.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-3-ynylpiperidin-4-yl)ethanone is sourced from PubChem (CID 63846870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).