4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one

C22H27NO3 — CID 110638417

IUPAC4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C22H27NO3/c24-22(14-8-16-25-20-10-3-1-4-11-20)23-15-7-9-19(17-23)18-26-21-12-5-2-6-13-21/h1-6,10-13,19H,7-9,14-18H2
InChIKeyQVQOUFLIUMPMEJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.16
Rot. Bonds8

About 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one

4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 110638417) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID110638417
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C22H27NO3/c24-22(14-8-16-25-20-10-3-1-4-11-20)23-15-7-9-19(17-23)18-26-21-12-5-2-6-13-21/h1-6,10-13,19H,7-9,14-18H2
InChIKeyQVQOUFLIUMPMEJ-UHFFFAOYSA-N
XLogP4.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
4-phenoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]butan-1-one
CID 155790747
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
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
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one (CID 110638417) is 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one is O=C(CCCOc1ccccc1)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is QVQOUFLIUMPMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-22(14-8-16-25-20-10-3-1-4-11-20)23-15-7-9-19(17-23)18-26-21-12-5-2-6-13-21/h1-6,10-13,19H,7-9,14-18H2.
What are the key properties of 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 353.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110638417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).