2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one

C20H31NO3 — CID 111434084

IUPAC2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(C(C)O)CC1
InChIInChI=1S/C20H31NO3/c1-14(22)16-9-11-21(12-10-16)19(23)15(2)24-18-8-6-7-17(13-18)20(3,4)5/h6-8,13-16,22H,9-12H2,1-5H3
InChIKeySOJWUIOMRGZSKU-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one

2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 111434084) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
PubChem CID111434084
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(C(C)O)CC1
InChIInChI=1S/C20H31NO3/c1-14(22)16-9-11-21(12-10-16)19(23)15(2)24-18-8-6-7-17(13-18)20(3,4)5/h6-8,13-16,22H,9-12H2,1-5H3
InChIKeySOJWUIOMRGZSKU-UHFFFAOYSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119622835
N-butyl-1-[2-(3-tert-butylphenoxy)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55862941
(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119174186
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 110885318
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119520564
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 115966356
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649746
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one (CID 111434084) is 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one is CC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(C(C)O)CC1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is SOJWUIOMRGZSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14(22)16-9-11-21(12-10-16)19(23)15(2)24-18-8-6-7-17(13-18)20(3,4)5/h6-8,13-16,22H,9-12H2,1-5H3.
What are the key properties of 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one?
2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 333.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 111434084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).