4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one

C18H26ClNO2 — CID 5181797

IUPAC4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
SMILESCCC1CCCCN1C(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C18H26ClNO2/c1-3-16-7-4-5-11-20(16)18(21)8-6-12-22-17-10-9-15(19)13-14(17)2/h9-10,13,16H,3-8,11-12H2,1-2H3
InChIKeyCTJBGEDEYCVKJZ-UHFFFAOYSA-N
MW323.86 g/mol
LogP4.60
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one

4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one (PubChem CID 5181797) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
PubChem CID5181797
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
SMILESCCC1CCCCN1C(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C18H26ClNO2/c1-3-16-7-4-5-11-20(16)18(21)8-6-12-22-17-10-9-15(19)13-14(17)2/h9-10,13,16H,3-8,11-12H2,1-2H3
InChIKeyCTJBGEDEYCVKJZ-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 54.60
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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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 4051969
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888
1-[2-[(dimethylamino)methyl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 60592852
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one (CID 5181797) is 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one is CCC1CCCCN1C(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one?
The InChIKey is CTJBGEDEYCVKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-3-16-7-4-5-11-20(16)18(21)8-6-12-22-17-10-9-15(19)13-14(17)2/h9-10,13,16H,3-8,11-12H2,1-2H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one?
4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one has a molecular weight of 323.86 g/mol, XLogP of 4.60, 6 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-(2-ethylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 5181797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).