4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine

C22H32N2O3 — CID 23142555

IUPAC4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine
SMILESCOC1CCN(c2ccc([N+](=O)[O-])c(C3=CC(C)(C)CC(C)(C)C3)c2)CC1
InChIInChI=1S/C22H32N2O3/c1-21(2)13-16(14-22(3,4)15-21)19-12-17(6-7-20(19)24(25)26)23-10-8-18(27-5)9-11-23/h6-7,12-13,18H,8-11,14-15H2,1-5H3
InChIKeyARPKWUWERPNPTN-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.44
Rot. Bonds4

About 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine

4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine (PubChem CID 23142555) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine.

Molecular Properties

Compound Name4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine
PubChem CID23142555
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine
SMILESCOC1CCN(c2ccc([N+](=O)[O-])c(C3=CC(C)(C)CC(C)(C)C3)c2)CC1
InChIInChI=1S/C22H32N2O3/c1-21(2)13-16(14-22(3,4)15-21)19-12-17(6-7-20(19)24(25)26)23-10-8-18(27-5)9-11-23/h6-7,12-13,18H,8-11,14-15H2,1-5H3
InChIKeyARPKWUWERPNPTN-UHFFFAOYSA-N
XLogP5.44
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine?
The IUPAC name of 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine (CID 23142555) is 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine.
What is the SMILES notation for 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine?
The canonical SMILES for 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine is COC1CCN(c2ccc([N+](=O)[O-])c(C3=CC(C)(C)CC(C)(C)C3)c2)CC1.
What is the InChIKey of 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine?
The InChIKey is ARPKWUWERPNPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-21(2)13-16(14-22(3,4)15-21)19-12-17(6-7-20(19)24(25)26)23-10-8-18(27-5)9-11-23/h6-7,12-13,18H,8-11,14-15H2,1-5H3.
What are the key properties of 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine?
4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine has a molecular weight of 372.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine is sourced from PubChem (CID 23142555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).