3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine

C26H43NO — CID 143558334

IUPAC3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine
SMILESCCCCCCC(c1cccc(OC2(C)CCCCC2)c1C)C1CCCNC1
InChIInChI=1S/C26H43NO/c1-4-5-6-8-14-24(22-13-12-19-27-20-22)23-15-11-16-25(21(23)2)28-26(3)17-9-7-10-18-26/h11,15-16,22,24,27H,4-10,12-14,17-20H2,1-3H3
InChIKeyJBFLMGYPVSZISD-UHFFFAOYSA-N
MW385.64 g/mol
LogP7.15
Rot. Bonds9

About 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine

3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine (PubChem CID 143558334) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine.

Molecular Properties

Compound Name3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine
PubChem CID143558334
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Name3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine
SMILESCCCCCCC(c1cccc(OC2(C)CCCCC2)c1C)C1CCCNC1
InChIInChI=1S/C26H43NO/c1-4-5-6-8-14-24(22-13-12-19-27-20-22)23-15-11-16-25(21(23)2)28-26(3)17-9-7-10-18-26/h11,15-16,22,24,27H,4-10,12-14,17-20H2,1-3H3
InChIKeyJBFLMGYPVSZISD-UHFFFAOYSA-N
XLogP7.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine?
The IUPAC name of 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine (CID 143558334) is 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine.
What is the SMILES notation for 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine?
The canonical SMILES for 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine is CCCCCCC(c1cccc(OC2(C)CCCCC2)c1C)C1CCCNC1.
What is the InChIKey of 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine?
The InChIKey is JBFLMGYPVSZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO/c1-4-5-6-8-14-24(22-13-12-19-27-20-22)23-15-11-16-25(21(23)2)28-26(3)17-9-7-10-18-26/h11,15-16,22,24,27H,4-10,12-14,17-20H2,1-3H3.
What are the key properties of 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine?
3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine has a molecular weight of 385.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine is sourced from PubChem (CID 143558334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).