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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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).