2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone

C17H20ClNO3 — CID 90505402

IUPAC2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
SMILESC#CCOCC1CCCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClNO3/c1-2-10-21-12-14-4-3-9-19(11-14)17(20)13-22-16-7-5-15(18)6-8-16/h1,5-8,14H,3-4,9-13H2
InChIKeyKIJKEGNZBSHNEG-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.61
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone (PubChem CID 90505402) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
PubChem CID90505402
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
SMILESC#CCOCC1CCCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClNO3/c1-2-10-21-12-14-4-3-9-19(11-14)17(20)13-22-16-7-5-15(18)6-8-16/h1,5-8,14H,3-4,9-13H2
InChIKeyKIJKEGNZBSHNEG-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
3-phenylsulfanyl-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]propan-1-one
CID 90505291
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 110617181
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505418
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 5017264

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone (CID 90505402) is 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone is C#CCOCC1CCCN(C(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
The InChIKey is KIJKEGNZBSHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-2-10-21-12-14-4-3-9-19(11-14)17(20)13-22-16-7-5-15(18)6-8-16/h1,5-8,14H,3-4,9-13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone has a molecular weight of 321.80 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90505402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).