1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one

C21H25NO2 — CID 110638413

IUPAC1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C21H25NO2/c23-21(14-13-18-8-3-1-4-9-18)22-15-7-10-19(16-22)17-24-20-11-5-2-6-12-20/h1-6,8-9,11-12,19H,7,10,13-17H2
InChIKeyKBZUCOALTJCSAL-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one

1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 110638413) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID110638413
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C21H25NO2/c23-21(14-13-18-8-3-1-4-9-18)22-15-7-10-19(16-22)17-24-20-11-5-2-6-12-20/h1-6,8-9,11-12,19H,7,10,13-17H2
InChIKeyKBZUCOALTJCSAL-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
CID 91832984
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
furan-2-yl-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110410357
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971214
3-phenyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-1-one
CID 63241645

Frequently Asked Questions

What is the IUPAC name of 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one (CID 110638413) is 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KBZUCOALTJCSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c23-21(14-13-18-8-3-1-4-9-18)22-15-7-10-19(16-22)17-24-20-11-5-2-6-12-20/h1-6,8-9,11-12,19H,7,10,13-17H2.
What are the key properties of 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one?
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 110638413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).