2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one

C22H27NO3 — CID 166191419

IUPAC2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C22H27NO3/c1-17(22(25)23-13-11-19(16-24)12-14-23)26-21-10-6-5-9-20(21)15-18-7-3-2-4-8-18/h2-10,17,19,24H,11-16H2,1H3
InChIKeyYEDJFTZZJLALIT-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.28
Rot. Bonds6

About 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one

2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 166191419) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID166191419
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C22H27NO3/c1-17(22(25)23-13-11-19(16-24)12-14-23)26-21-10-6-5-9-20(21)15-18-7-3-2-4-8-18/h2-10,17,19,24H,11-16H2,1H3
InChIKeyYEDJFTZZJLALIT-UHFFFAOYSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-benzylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995012
2-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzamide
CID 41176180
1-[2-(2-ethylphenoxy)propanoyl]piperidine-4-carboxamide
CID 43886059
2-(2-benzylphenoxy)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 166189655
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
4-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-3-nitrobenzaldehyde
CID 8559222
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 166191419) is 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one is CC(Oc1ccccc1Cc1ccccc1)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YEDJFTZZJLALIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17(22(25)23-13-11-19(16-24)12-14-23)26-21-10-6-5-9-20(21)15-18-7-3-2-4-8-18/h2-10,17,19,24H,11-16H2,1H3.
What are the key properties of 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 353.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 166191419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).