1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride

C18H28ClNO3 — CID 30263

IUPAC1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride
SMILESCCCC(=O)c1ccc(OC)cc1OCC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C18H27NO3.ClH/c1-3-7-17(20)16-9-8-15(21-2)14-18(16)22-13-12-19-10-5-4-6-11-19;/h8-9,14H,3-7,10-13H2,1-2H3;1H
InChIKeyGTEOEOCTVADWSE-UHFFFAOYSA-N
MW341.88 g/mol
LogP-0.87
Rot. Bonds8

About 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride

1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride (PubChem CID 30263) has the molecular formula C18H28ClNO3 and a molecular weight of 341.88 g/mol. Its IUPAC name is 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride.

Molecular Properties

Compound Name1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride
PubChem CID30263
Molecular FormulaC18H28ClNO3
Molecular Weight341.88 g/mol
Exact Mass341.18
IUPAC Name1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride
SMILESCCCC(=O)c1ccc(OC)cc1OCC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C18H27NO3.ClH/c1-3-7-17(20)16-9-8-15(21-2)14-18(16)22-13-12-19-10-5-4-6-11-19;/h8-9,14H,3-7,10-13H2,1-2H3;1H
InChIKeyGTEOEOCTVADWSE-UHFFFAOYSA-N
XLogP-0.87
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
The IUPAC name of 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride (CID 30263) is 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride.
What is the SMILES notation for 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
The canonical SMILES for 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride is CCCC(=O)c1ccc(OC)cc1OCC[NH+]1CCCCC1.[Cl-].
What is the InChIKey of 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
The InChIKey is GTEOEOCTVADWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.ClH/c1-3-7-17(20)16-9-8-15(21-2)14-18(16)22-13-12-19-10-5-4-6-11-19;/h8-9,14H,3-7,10-13H2,1-2H3;1H.
What are the key properties of 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride?
1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride has a molecular weight of 341.88 g/mol, XLogP of -0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]butan-1-one chloride is sourced from PubChem (CID 30263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).