(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one

C21H25NO3 — CID 94596120

IUPAC(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C21H25NO3/c1-15-3-9-20(10-4-15)25-16(2)21(24)22-13-11-18(12-14-22)17-5-7-19(23)8-6-17/h3-10,16,18,23H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyKBEFOYJKIYVKPX-INIZCTEOSA-N
MW339.44 g/mol
LogP3.87
Rot. Bonds4

About (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one

(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one (PubChem CID 94596120) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
PubChem CID94596120
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C21H25NO3/c1-15-3-9-20(10-4-15)25-16(2)21(24)22-13-11-18(12-14-22)17-5-7-19(23)8-6-17/h3-10,16,18,23H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyKBEFOYJKIYVKPX-INIZCTEOSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 3876890
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 62916587
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 115966356
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
N-[1-[2-(4-hydroxyphenoxy)propanoyl]piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553423
1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659
2-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481433
(2S)-2-phenoxy-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 95984069

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one (CID 94596120) is (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one is Cc1ccc(O[C@@H](C)C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
The InChIKey is KBEFOYJKIYVKPX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-3-9-20(10-4-15)25-16(2)21(24)22-13-11-18(12-14-22)17-5-7-19(23)8-6-17/h3-10,16,18,23H,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one?
(2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one is sourced from PubChem (CID 94596120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).