1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone

C28H31NO3 — CID 140911747

IUPAC1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCC(CCc2cccc(CO)c2)CC1
InChIInChI=1S/C28H31NO3/c30-20-24-8-6-7-23(19-24)14-13-22-15-17-29(18-16-22)28(31)21-32-27-12-5-4-11-26(27)25-9-2-1-3-10-25/h1-12,19,22,30H,13-18,20-21H2
InChIKeyYJHAIVHSEYHZFI-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.10
Rot. Bonds8

About 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone

1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone (PubChem CID 140911747) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
PubChem CID140911747
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCC(CCc2cccc(CO)c2)CC1
InChIInChI=1S/C28H31NO3/c30-20-24-8-6-7-23(19-24)14-13-22-15-17-29(18-16-22)28(31)21-32-27-12-5-4-11-26(27)25-9-2-1-3-10-25/h1-12,19,22,30H,13-18,20-21H2
InChIKeyYJHAIVHSEYHZFI-UHFFFAOYSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911634
2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911892
2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
CID 140911733
3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile
CID 140911857
4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911837

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The IUPAC name of 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone (CID 140911747) is 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone is O=C(COc1ccccc1-c1ccccc1)N1CCC(CCc2cccc(CO)c2)CC1.
What is the InChIKey of 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The InChIKey is YJHAIVHSEYHZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c30-20-24-8-6-7-23(19-24)14-13-22-15-17-29(18-16-22)28(31)21-32-27-12-5-4-11-26(27)25-9-2-1-3-10-25/h1-12,19,22,30H,13-18,20-21H2.
What are the key properties of 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone has a molecular weight of 429.56 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 140911747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).