2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol

C16H20N4O4 — CID 84591052

IUPAC2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol
SMILESCc1nc(C2CCN(CC(O)c3cccc([N+](=O)[O-])c3)CC2)no1
InChIInChI=1S/C16H20N4O4/c1-11-17-16(18-24-11)12-5-7-19(8-6-12)10-15(21)13-3-2-4-14(9-13)20(22)23/h2-4,9,12,15,21H,5-8,10H2,1H3
InChIKeyBOPNBEXWSXLNKX-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.20
Rot. Bonds5

About 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol

2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol (PubChem CID 84591052) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol
PubChem CID84591052
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol
SMILESCc1nc(C2CCN(CC(O)c3cccc([N+](=O)[O-])c3)CC2)no1
InChIInChI=1S/C16H20N4O4/c1-11-17-16(18-24-11)12-5-7-19(8-6-12)10-15(21)13-3-2-4-14(9-13)20(22)23/h2-4,9,12,15,21H,5-8,10H2,1H3
InChIKeyBOPNBEXWSXLNKX-UHFFFAOYSA-N
XLogP2.20
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82215983
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
5-[(3R)-1-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 129324321
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
(2S)-2-cyclopentyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethanone
CID 99934036
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol (CID 84591052) is 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol is Cc1nc(C2CCN(CC(O)c3cccc([N+](=O)[O-])c3)CC2)no1.
What is the InChIKey of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol?
The InChIKey is BOPNBEXWSXLNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11-17-16(18-24-11)12-5-7-19(8-6-12)10-15(21)13-3-2-4-14(9-13)20(22)23/h2-4,9,12,15,21H,5-8,10H2,1H3.
What are the key properties of 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol?
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol has a molecular weight of 332.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 84591052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).