4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine

C28H32N2O4 — CID 23294405

IUPAC4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine
SMILESCc1ccc(CC2CCN(CCOc3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C28H32N2O4/c1-22-7-9-23(10-8-22)19-24-13-15-29(16-14-24)17-18-33-26-11-12-28(27(20-26)30(31)32)34-21-25-5-3-2-4-6-25/h2-12,20,24H,13-19,21H2,1H3
InChIKeyJBPZAGSJVOIWGL-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.82
Rot. Bonds10

About 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine

4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine (PubChem CID 23294405) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine
PubChem CID23294405
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine
SMILESCc1ccc(CC2CCN(CCOc3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C28H32N2O4/c1-22-7-9-23(10-8-22)19-24-13-15-29(16-14-24)17-18-33-26-11-12-28(27(20-26)30(31)32)34-21-25-5-3-2-4-6-25/h2-12,20,24H,13-19,21H2,1H3
InChIKeyJBPZAGSJVOIWGL-UHFFFAOYSA-N
XLogP5.82
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenoxy)ethyl]piperidine
CID 23294237
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
3-[(2-fluorophenyl)methyl]-1-[2-(3-methyl-4-phenylmethoxyphenoxy)ethyl]pyrrolidine;hydrochloride
CID 70072153
7-[2-(4-benzylpiperidin-1-yl)ethoxy]-4-methylchromen-2-one
CID 134816331
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
4-[(2-chlorophenyl)methyl]-1-[2-(4-phenylmethoxyphenoxy)ethyl]piperidine
CID 70293631

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine?
The IUPAC name of 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine (CID 23294405) is 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine is Cc1ccc(CC2CCN(CCOc3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine?
The InChIKey is JBPZAGSJVOIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-22-7-9-23(10-8-22)19-24-13-15-29(16-14-24)17-18-33-26-11-12-28(27(20-26)30(31)32)34-21-25-5-3-2-4-6-25/h2-12,20,24H,13-19,21H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine?
4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine has a molecular weight of 460.57 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine is sourced from PubChem (CID 23294405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).