1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride

C17H26ClNO2 — CID 30261

IUPAC1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C17H25NO2.ClH/c1-2-8-16(19)15-9-4-5-10-17(15)20-14-13-18-11-6-3-7-12-18;/h4-5,9-10H,2-3,6-8,11-14H2,1H3;1H
InChIKeyOIXPENSLUUZMLG-UHFFFAOYSA-N
MW311.85 g/mol
LogP-0.88
Rot. Bonds7

About 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride

1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride (PubChem CID 30261) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride.

Molecular Properties

Compound Name1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride
PubChem CID30261
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C17H25NO2.ClH/c1-2-8-16(19)15-9-4-5-10-17(15)20-14-13-18-11-6-3-7-12-18;/h4-5,9-10H,2-3,6-8,11-14H2,1H3;1H
InChIKeyOIXPENSLUUZMLG-UHFFFAOYSA-N
XLogP-0.88
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
The IUPAC name of 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride (CID 30261) is 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride.
What is the SMILES notation for 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
The canonical SMILES for 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride is CCCC(=O)c1ccccc1OCC[NH+]1CCCCC1.[Cl-].
What is the InChIKey of 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
The InChIKey is OIXPENSLUUZMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-2-8-16(19)15-9-4-5-10-17(15)20-14-13-18-11-6-3-7-12-18;/h4-5,9-10H,2-3,6-8,11-14H2,1H3;1H.
What are the key properties of 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride has a molecular weight of 311.85 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride is sourced from PubChem (CID 30261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).