2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone

C21H25NO4 — CID 95894928

IUPAC2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(OC[C@H]2CCCN(C(=O)Cc3cccc(O)c3)C2)c1
InChIInChI=1S/C21H25NO4/c1-25-19-8-3-9-20(13-19)26-15-17-6-4-10-22(14-17)21(24)12-16-5-2-7-18(23)11-16/h2-3,5,7-9,11,13,17,23H,4,6,10,12,14-15H2,1H3/t17-/m0/s1
InChIKeyNPSRPMLKZPBFLP-KRWDZBQOSA-N
MW355.43 g/mol
LogP3.26
Rot. Bonds6

About 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone

2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone (PubChem CID 95894928) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
PubChem CID95894928
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(OC[C@H]2CCCN(C(=O)Cc3cccc(O)c3)C2)c1
InChIInChI=1S/C21H25NO4/c1-25-19-8-3-9-20(13-19)26-15-17-6-4-10-22(14-17)21(24)12-16-5-2-7-18(23)11-16/h2-3,5,7-9,11,13,17,23H,4,6,10,12,14-15H2,1H3/t17-/m0/s1
InChIKeyNPSRPMLKZPBFLP-KRWDZBQOSA-N
XLogP3.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816
2-(3-hydroxyphenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 61399395
3-[1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl]propanamide
CID 70734679
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412
1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 96573973

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone (CID 95894928) is 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone is COc1cccc(OC[C@H]2CCCN(C(=O)Cc3cccc(O)c3)C2)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone?
The InChIKey is NPSRPMLKZPBFLP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-19-8-3-9-20(13-19)26-15-17-6-4-10-22(14-17)21(24)12-16-5-2-7-18(23)11-16/h2-3,5,7-9,11,13,17,23H,4,6,10,12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone?
2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone has a molecular weight of 355.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95894928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).