4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one

C16H22ClNO2 — CID 2164796

IUPAC4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1
InChIInChI=1S/C16H22ClNO2/c1-13-12-14(17)7-8-15(13)20-11-5-6-16(19)18-9-3-2-4-10-18/h7-8,12H,2-6,9-11H2,1H3
InChIKeyWFRDOZZWZGOJQB-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.82
Rot. Bonds5

About 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one

4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one (PubChem CID 2164796) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
PubChem CID2164796
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1
InChIInChI=1S/C16H22ClNO2/c1-13-12-14(17)7-8-15(13)20-11-5-6-16(19)18-9-3-2-4-10-18/h7-8,12H,2-6,9-11H2,1H3
InChIKeyWFRDOZZWZGOJQB-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one (CID 2164796) is 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one is Cc1cc(Cl)ccc1OCCCC(=O)N1CCCCC1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one?
The InChIKey is WFRDOZZWZGOJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-13-12-14(17)7-8-15(13)20-11-5-6-16(19)18-9-3-2-4-10-18/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one?
4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one has a molecular weight of 295.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 2164796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).