4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine

C23H39NO — CID 167068129

IUPAC4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine
SMILESCCCCCN1CCC(CCOc2ccc(CC(C)(C)C)cc2)CC1
InChIInChI=1S/C23H39NO/c1-5-6-7-15-24-16-12-20(13-17-24)14-18-25-22-10-8-21(9-11-22)19-23(2,3)4/h8-11,20H,5-7,12-19H2,1-4H3
InChIKeyQUQZRKPPAJMZFL-UHFFFAOYSA-N
MW345.57 g/mol
LogP5.95
Rot. Bonds9

About 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine

4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine (PubChem CID 167068129) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine.

Molecular Properties

Compound Name4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine
PubChem CID167068129
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine
SMILESCCCCCN1CCC(CCOc2ccc(CC(C)(C)C)cc2)CC1
InChIInChI=1S/C23H39NO/c1-5-6-7-15-24-16-12-20(13-17-24)14-18-25-22-10-8-21(9-11-22)19-23(2,3)4/h8-11,20H,5-7,12-19H2,1-4H3
InChIKeyQUQZRKPPAJMZFL-UHFFFAOYSA-N
XLogP5.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-fluorophenoxy)ethyl]-1-pentylpiperidine
CID 54415158
1-pentyl-3-[2-[4-(2-phenylethyl)phenoxy]ethyl]pyrrolidine
CID 67834138
4-[2-(3,5-dichlorophenoxy)ethyl]-1-pentylpiperidine
CID 54424720
1-(4-methylpentyl)-4-[2-(4-propylphenoxy)ethyl]piperidine
CID 166938631
4-[2-(4-ethylphenoxy)ethyl]-1-(4-methylpentyl)piperidine
CID 146312573
1-(4,4-dimethylpentyl)-4-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperidine
CID 155706081
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
4-(2-methoxyethyl)-1-octylpiperidine
CID 134254922
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine?
The IUPAC name of 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine (CID 167068129) is 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine.
What is the SMILES notation for 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine?
The canonical SMILES for 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine is CCCCCN1CCC(CCOc2ccc(CC(C)(C)C)cc2)CC1.
What is the InChIKey of 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine?
The InChIKey is QUQZRKPPAJMZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO/c1-5-6-7-15-24-16-12-20(13-17-24)14-18-25-22-10-8-21(9-11-22)19-23(2,3)4/h8-11,20H,5-7,12-19H2,1-4H3.
What are the key properties of 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine?
4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine has a molecular weight of 345.57 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine is sourced from PubChem (CID 167068129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).