1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine

C22H28N2O3 — CID 58693502

IUPAC1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(c2ccc(C(C)(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N2O3/c1-22(2,3)17-9-10-19(20(15-17)24(25)26)23-13-11-16(12-14-23)18-7-5-6-8-21(18)27-4/h5-10,15-16H,11-14H2,1-4H3
InChIKeyNOUSZQXPNJQTFZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.28
Rot. Bonds4

About 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine

1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine (PubChem CID 58693502) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine
PubChem CID58693502
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(c2ccc(C(C)(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N2O3/c1-22(2,3)17-9-10-19(20(15-17)24(25)26)23-13-11-16(12-14-23)18-7-5-6-8-21(18)27-4/h5-10,15-16H,11-14H2,1-4H3
InChIKeyNOUSZQXPNJQTFZ-UHFFFAOYSA-N
XLogP5.28
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.28
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 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine?
The IUPAC name of 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine (CID 58693502) is 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine?
The canonical SMILES for 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine is COc1ccccc1C1CCN(c2ccc(C(C)(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine?
The InChIKey is NOUSZQXPNJQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2,3)17-9-10-19(20(15-17)24(25)26)23-13-11-16(12-14-23)18-7-5-6-8-21(18)27-4/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine?
1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine has a molecular weight of 368.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine is sourced from PubChem (CID 58693502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).