3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one

C25H33NO2 — CID 46511092

IUPAC3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCC(C(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33NO2/c1-25(2,3)22-12-9-19(10-13-22)11-14-23(27)26-17-15-21(16-18-26)24(28)20-7-5-4-6-8-20/h4-10,12-13,21,24,28H,11,14-18H2,1-3H3
InChIKeyAWYWKNPYOOLKNY-UHFFFAOYSA-N
MW379.54 g/mol
LogP4.89
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 46511092) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
PubChem CID46511092
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCC(C(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33NO2/c1-25(2,3)22-12-9-19(10-13-22)11-14-23(27)26-17-15-21(16-18-26)24(28)20-7-5-4-6-8-20/h4-10,12-13,21,24,28H,11,14-18H2,1-3H3
InChIKeyAWYWKNPYOOLKNY-UHFFFAOYSA-N
XLogP4.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112537676
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
3-(3-fluorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 110887276
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 111110060
3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110721422
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 55670430
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561168
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 110909513
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one (CID 46511092) is 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(CCC(=O)N2CCC(C(O)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is AWYWKNPYOOLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-25(2,3)22-12-9-19(10-13-22)11-14-23(27)26-17-15-21(16-18-26)24(28)20-7-5-4-6-8-20/h4-10,12-13,21,24,28H,11,14-18H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 379.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46511092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).