3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

C19H31N3O3 — CID 72872719

IUPAC3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1
InChIInChI=1S/C19H31N3O3/c1-3-17-20-8-11-21(17)9-4-18(23)22-10-7-19(24,15(2)14-22)16-5-12-25-13-6-16/h8,11,15-16,24H,3-7,9-10,12-14H2,1-2H3/t15-,19+/m1/s1
InChIKeyQUDBOBHWSMEIKY-BEFAXECRSA-N
MW349.48 g/mol
LogP1.86
Rot. Bonds5

About 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 72872719) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
PubChem CID72872719
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1
InChIInChI=1S/C19H31N3O3/c1-3-17-20-8-11-21(17)9-4-18(23)22-10-7-19(24,15(2)14-22)16-5-12-25-13-6-16/h8,11,15-16,24H,3-7,9-10,12-14H2,1-2H3/t15-,19+/m1/s1
InChIKeyQUDBOBHWSMEIKY-BEFAXECRSA-N
XLogP1.86
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R*,4S*)-3,4-dimethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidin-4-ol
CID 70729750
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
(4aS*,8aS*)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]octahydroisoquinolin-4a(2H)-ol
CID 56756599
8-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane
CID 56872776
N-{2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]ethyl}acetamide
CID 56876509
(3R*,4R*)-3-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70763211
1-[3-(2-Hydroxyethyl)piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 62371106
3-(3-methoxypropyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine
CID 70739246
(1R*,3S*)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70748200
(1-methyl-1H-imidazol-2-yl)[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methanone
CID 70763247
1-[4-(Methoxymethyl)piperidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 71866795
1-(4-Cyclohexyloxypiperidin-1-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 71866895

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one (CID 72872719) is 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QUDBOBHWSMEIKY-BEFAXECRSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-17-20-8-11-21(17)9-4-18(23)22-10-7-19(24,15(2)14-22)16-5-12-25-13-6-16/h8,11,15-16,24H,3-7,9-10,12-14H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72872719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).