1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one

C16H22ClNO2 — CID 110638727

IUPAC1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-2-4-16(19)18-10-3-5-13(11-18)12-20-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3
InChIKeyCJEUKHZVDFNKSS-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.76
Rot. Bonds5

About 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one

1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one (PubChem CID 110638727) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
PubChem CID110638727
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNO2/c1-2-4-16(19)18-10-3-5-13(11-18)12-20-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3
InChIKeyCJEUKHZVDFNKSS-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110410652
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 70753428
2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505402
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one (CID 110638727) is 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(COc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is CJEUKHZVDFNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-4-16(19)18-10-3-5-13(11-18)12-20-15-8-6-14(17)7-9-15/h6-9,13H,2-5,10-12H2,1H3.
What are the key properties of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one?
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 295.81 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110638727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).