1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone

C20H22ClNO3 — CID 110638734

IUPAC1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClNO3/c21-17-8-10-19(11-9-17)24-14-16-5-4-12-22(13-16)20(23)15-25-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-15H2
InChIKeyMWOAHHSZGKHOFH-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.04
Rot. Bonds6

About 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone

1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 110638734) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID110638734
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClNO3/c21-17-8-10-19(11-9-17)24-14-16-5-4-12-22(13-16)20(23)15-25-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-15H2
InChIKeyMWOAHHSZGKHOFH-UHFFFAOYSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505402
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
2-phenoxy-1-[3-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 163339664
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-(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-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone (CID 110638734) is 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC(COc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is MWOAHHSZGKHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c21-17-8-10-19(11-9-17)24-14-16-5-4-12-22(13-16)20(23)15-25-18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-15H2.
What are the key properties of 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone?
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 359.85 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 110638734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).