1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene

C59H65FN8O9 — CID 161105155

IUPAC1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.O=[N+]([O-])c1cccnc1Nc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24N4O3.C18H20N2O3.C12H17NO.C6H4FNO2/c28-27(29)22-7-4-14-24-23(22)25-19-8-10-20(11-9-19)30-21-12-15-26(16-13-21)17-18-5-2-1-3-6-18;21-20(22)16-6-8-17(9-7-16)23-18-10-12-19(13-11-18)14-15-4-2-1-3-5-15;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;7-5-1-3-6(4-2-5)8(9)10/h1-11,14,21H,12-13,15-17H2,(H,24,25);1-9,18H,10-14H2;1-5,12,14H,6-10H2;1-4H
InChIKeyUIYMDIDQPHIZRG-UHFFFAOYSA-N
MW1049.21 g/mol
LogP11.79
Rot. Bonds15

About 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene

1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene (PubChem CID 161105155) has the molecular formula C59H65FN8O9 and a molecular weight of 1049.21 g/mol. Its IUPAC name is 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene
PubChem CID161105155
Molecular FormulaC59H65FN8O9
Molecular Weight1049.21 g/mol
Exact Mass1048.49
IUPAC Name1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.O=[N+]([O-])c1cccnc1Nc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24N4O3.C18H20N2O3.C12H17NO.C6H4FNO2/c28-27(29)22-7-4-14-24-23(22)25-19-8-10-20(11-9-19)30-21-12-15-26(16-13-21)17-18-5-2-1-3-6-18;21-20(22)16-6-8-17(9-7-16)23-18-10-12-19(13-11-18)14-15-4-2-1-3-5-15;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;7-5-1-3-6(4-2-5)8(9)10/h1-11,14,21H,12-13,15-17H2,(H,24,25);1-9,18H,10-14H2;1-5,12,14H,6-10H2;1-4H
InChIKeyUIYMDIDQPHIZRG-UHFFFAOYSA-N
XLogP11.79
TPSA202.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.21
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766
N-[2-[4-(1-benzylpiperidin-4-yl)oxyanilino]-3-pyridinyl]pyridine-2-carboxamide;3-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-2-pyridin-2-ylimidazo[4,5-b]pyridine
CID 159119121
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine
CID 11386161
disodium;4-fluorobenzonitrile;hydride;1-(pyridin-4-ylmethyl)piperidin-4-ol;1-(pyridin-4-ylmethyl)piperidin-4-one;4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzoic acid;4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzonitrile;hydroxide
CID 157129298
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
4-[4-(4-nitrophenoxy)piperidin-1-yl]butanoic acid
CID 119139219
2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
CID 28854164
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427425
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene?
The IUPAC name of 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene (CID 161105155) is 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene?
The canonical SMILES for 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.O=[N+]([O-])c1cccnc1Nc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene?
The InChIKey is UIYMDIDQPHIZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C18H20N2O3.C12H17NO.C6H4FNO2/c28-27(29)22-7-4-14-24-23(22)25-19-8-10-20(11-9-19)30-21-12-15-26(16-13-21)17-18-5-2-1-3-6-18;21-20(22)16-6-8-17(9-7-16)23-18-10-12-19(13-11-18)14-15-4-2-1-3-5-15;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;7-5-1-3-6(4-2-5)8(9)10/h1-11,14,21H,12-13,15-17H2,(H,24,25);1-9,18H,10-14H2;1-5,12,14H,6-10H2;1-4H.
What are the key properties of 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene?
1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene has a molecular weight of 1049.21 g/mol, XLogP of 11.79, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-nitrophenoxy)piperidine;1-benzylpiperidin-4-ol;N-[4-(1-benzylpiperidin-4-yl)oxyphenyl]-3-nitropyridin-2-amine;1-fluoro-4-nitrobenzene is sourced from PubChem (CID 161105155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).