2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone

C21H24N2O4 — CID 67119881

IUPAC2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1CCC(O)(CC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O4/c1-16(17-7-9-19(10-8-17)23(26)27)22-13-11-21(25,12-14-22)15-20(24)18-5-3-2-4-6-18/h2-10,16,25H,11-15H2,1H3
InChIKeyFDFIREXXCHKOHQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone

2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone (PubChem CID 67119881) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone
PubChem CID67119881
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1CCC(O)(CC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O4/c1-16(17-7-9-19(10-8-17)23(26)27)22-13-11-21(25,12-14-22)15-20(24)18-5-3-2-4-6-18/h2-10,16,25H,11-15H2,1H3
InChIKeyFDFIREXXCHKOHQ-UHFFFAOYSA-N
XLogP3.76
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-hydroxy-1-[1-(4-morpholin-4-ylphenyl)ethyl]piperidin-4-yl]-1-phenylethanone;hydrochloride
CID 67119772
1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
CID 141035647
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684661
4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid
CID 117008017
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550986
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone?
The IUPAC name of 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone (CID 67119881) is 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone is CC(c1ccc([N+](=O)[O-])cc1)N1CCC(O)(CC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone?
The InChIKey is FDFIREXXCHKOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16(17-7-9-19(10-8-17)23(26)27)22-13-11-21(25,12-14-22)15-20(24)18-5-3-2-4-6-18/h2-10,16,25H,11-15H2,1H3.
What are the key properties of 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone?
2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone has a molecular weight of 368.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone is sourced from PubChem (CID 67119881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).