4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine

C21H26N2O3 — CID 23294237

IUPAC4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine
SMILESCc1ccc(CC2CCN(CCOc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-26-21-8-6-20(7-9-21)23(24)25/h2-9,19H,10-16H2,1H3
InChIKeyHLXOWAPVMVUYAB-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.24
Rot. Bonds7

About 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine

4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine (PubChem CID 23294237) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine
PubChem CID23294237
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine
SMILESCc1ccc(CC2CCN(CCOc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-26-21-8-6-20(7-9-21)23(24)25/h2-9,19H,10-16H2,1H3
InChIKeyHLXOWAPVMVUYAB-UHFFFAOYSA-N
XLogP4.24
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.24
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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Related Compounds

4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine
CID 23294405
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-[2-(4-fluorophenoxy)ethyl]-4-[(4-methoxyphenyl)methyl]piperidine;hydrochloride
CID 23294491
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
N,N-dimethyl-2-[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]ethanamine;dihydrochloride
CID 19085451
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine?
The IUPAC name of 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine (CID 23294237) is 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine is Cc1ccc(CC2CCN(CCOc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine?
The InChIKey is HLXOWAPVMVUYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-17-2-4-18(5-3-17)16-19-10-12-22(13-11-19)14-15-26-21-8-6-20(7-9-21)23(24)25/h2-9,19H,10-16H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine?
4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine has a molecular weight of 354.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine is sourced from PubChem (CID 23294237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).