3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one

C20H31NO2 — CID 112537676

IUPAC3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCC(O)C1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31NO2/c1-15(22)17-11-13-21(14-12-17)19(23)10-7-16-5-8-18(9-6-16)20(2,3)4/h5-6,8-9,15,17,22H,7,10-14H2,1-4H3
InChIKeyLHBKZIFMDIBDBT-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.54
Rot. Bonds4

About 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 112537676) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
PubChem CID112537676
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCC(O)C1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31NO2/c1-15(22)17-11-13-21(14-12-17)19(23)10-7-16-5-8-18(9-6-16)20(2,3)4/h5-6,8-9,15,17,22H,7,10-14H2,1-4H3
InChIKeyLHBKZIFMDIBDBT-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-aminopiperidin-1-yl)-5-(4-tert-butylphenyl)pentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one (CID 112537676) is 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one is CC(O)C1CCN(C(=O)CCc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is LHBKZIFMDIBDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-15(22)17-11-13-21(14-12-17)19(23)10-7-16-5-8-18(9-6-16)20(2,3)4/h5-6,8-9,15,17,22H,7,10-14H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 317.47 g/mol, XLogP of 3.54, 4 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-(1-hydroxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 112537676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).