2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone

C17H25NO3 — CID 62091109

IUPAC2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESCC(C)(C)C1CCN(CC(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)13-6-8-18(9-7-13)11-16(21)12-4-5-14(19)15(20)10-12/h4-5,10,13,19-20H,6-9,11H2,1-3H3
InChIKeyKIOYTFZZHDQVRC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone

2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 62091109) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID62091109
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESCC(C)(C)C1CCN(CC(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)13-6-8-18(9-7-13)11-16(21)12-4-5-14(19)15(20)10-12/h4-5,10,13,19-20H,6-9,11H2,1-3H3
InChIKeyKIOYTFZZHDQVRC-UHFFFAOYSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
2-(4-tert-butylpiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62091099
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63608893
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-(4-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 60680512
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102782568
3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
CID 62614079
(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628553

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone (CID 62091109) is 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone is CC(C)(C)C1CCN(CC(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is KIOYTFZZHDQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)13-6-8-18(9-7-13)11-16(21)12-4-5-14(19)15(20)10-12/h4-5,10,13,19-20H,6-9,11H2,1-3H3.
What are the key properties of 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone?
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 62091109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).