4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine

C21H26N2O3 — CID 21050996

IUPAC4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine
SMILESCOc1ccccc1C1CCN(c2ccc(C(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N2O3/c1-15(2)17-8-9-19(20(14-17)23(24)25)22-12-10-16(11-13-22)18-6-4-5-7-21(18)26-3/h4-9,14-16H,10-13H2,1-3H3
InChIKeyRPYFWWPMFAYZKY-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.11
Rot. Bonds5

About 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine

4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine (PubChem CID 21050996) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine
PubChem CID21050996
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine
SMILESCOc1ccccc1C1CCN(c2ccc(C(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N2O3/c1-15(2)17-8-9-19(20(14-17)23(24)25)22-12-10-16(11-13-22)18-6-4-5-7-21(18)26-3/h4-9,14-16H,10-13H2,1-3H3
InChIKeyRPYFWWPMFAYZKY-UHFFFAOYSA-N
XLogP5.11
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.11
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-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine?
The IUPAC name of 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine (CID 21050996) is 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine?
The canonical SMILES for 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine is COc1ccccc1C1CCN(c2ccc(C(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine?
The InChIKey is RPYFWWPMFAYZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(2)17-8-9-19(20(14-17)23(24)25)22-12-10-16(11-13-22)18-6-4-5-7-21(18)26-3/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine?
4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine has a molecular weight of 354.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine is sourced from PubChem (CID 21050996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).