4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine

C32H53NO3 — CID 58982350

IUPAC4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine
SMILESCCC1(C)CC(OC2CCCCC2)(OC2CCCCC2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C32H53NO3/c1-7-30(5)24-32(34-28-20-14-10-15-21-28,35-29-22-16-11-17-23-29)26(4)31(6,8-2)33(30)36-25(3)27-18-12-9-13-19-27/h9,12-13,18-19,25-26,28-29H,7-8,10-11,14-17,20-24H2,1-6H3
InChIKeySZSJRPWAHRGIBQ-UHFFFAOYSA-N
MW499.78 g/mol
LogP8.75
Rot. Bonds9

About 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine

4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine (PubChem CID 58982350) has the molecular formula C32H53NO3 and a molecular weight of 499.78 g/mol. Its IUPAC name is 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine.

Molecular Properties

Compound Name4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine
PubChem CID58982350
Molecular FormulaC32H53NO3
Molecular Weight499.78 g/mol
Exact Mass499.40
IUPAC Name4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine
SMILESCCC1(C)CC(OC2CCCCC2)(OC2CCCCC2)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C32H53NO3/c1-7-30(5)24-32(34-28-20-14-10-15-21-28,35-29-22-16-11-17-23-29)26(4)31(6,8-2)33(30)36-25(3)27-18-12-9-13-19-27/h9,12-13,18-19,25-26,28-29H,7-8,10-11,14-17,20-24H2,1-6H3
InChIKeySZSJRPWAHRGIBQ-UHFFFAOYSA-N
XLogP8.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine?
The IUPAC name of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine (CID 58982350) is 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine.
What is the SMILES notation for 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine?
The canonical SMILES for 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine is CCC1(C)CC(OC2CCCCC2)(OC2CCCCC2)C(C)C(C)(CC)N1OC(C)c1ccccc1.
What is the InChIKey of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine?
The InChIKey is SZSJRPWAHRGIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO3/c1-7-30(5)24-32(34-28-20-14-10-15-21-28,35-29-22-16-11-17-23-29)26(4)31(6,8-2)33(30)36-25(3)27-18-12-9-13-19-27/h9,12-13,18-19,25-26,28-29H,7-8,10-11,14-17,20-24H2,1-6H3.
What are the key properties of 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine?
4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine has a molecular weight of 499.78 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexyloxy-2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidine is sourced from PubChem (CID 58982350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).