2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine

C35H63NO3 — CID 91564852

IUPAC2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine
SMILESCCCCCCCCOC1(OCCCCCCCC)CC(C)(C)N(OCCc2ccccc2)C(CC)(CC)C1
InChIInChI=1S/C35H63NO3/c1-7-11-13-15-17-22-27-37-35(38-28-23-18-16-14-12-8-2)30-33(5,6)36(34(9-3,10-4)31-35)39-29-26-32-24-20-19-21-25-32/h19-21,24-25H,7-18,22-23,26-31H2,1-6H3
InChIKeyRIBOXXCMLFFALA-UHFFFAOYSA-N
MW545.89 g/mol
LogP10.04
Rot. Bonds22

About 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine

2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine (PubChem CID 91564852) has the molecular formula C35H63NO3 and a molecular weight of 545.89 g/mol. Its IUPAC name is 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine.

Molecular Properties

Compound Name2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine
PubChem CID91564852
Molecular FormulaC35H63NO3
Molecular Weight545.89 g/mol
Exact Mass545.48
IUPAC Name2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine
SMILESCCCCCCCCOC1(OCCCCCCCC)CC(C)(C)N(OCCc2ccccc2)C(CC)(CC)C1
InChIInChI=1S/C35H63NO3/c1-7-11-13-15-17-22-27-37-35(38-28-23-18-16-14-12-8-2)30-33(5,6)36(34(9-3,10-4)31-35)39-29-26-32-24-20-19-21-25-32/h19-21,24-25H,7-18,22-23,26-31H2,1-6H3
InChIKeyRIBOXXCMLFFALA-UHFFFAOYSA-N
XLogP10.04
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine with MolForge

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Related Compounds

2,2-diethyl-6,6-dimethyl-1-(2-phenylethoxy)-4,4-dipropoxypiperidine
CID 91323827
10,10-diethyl-8,8-dimethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90694059
2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
CID 23615011
2-pentoxyethylbenzene
CID 3022447
diethyl-hexoxy-(2-phenylethoxy)silane
CID 91740585
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
7,7-diethyl-9,9-dimethyl-8-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]-3-(phenylmethoxymethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 90774243
octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine?
The IUPAC name of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine (CID 91564852) is 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine.
What is the SMILES notation for 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine?
The canonical SMILES for 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine is CCCCCCCCOC1(OCCCCCCCC)CC(C)(C)N(OCCc2ccccc2)C(CC)(CC)C1.
What is the InChIKey of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine?
The InChIKey is RIBOXXCMLFFALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63NO3/c1-7-11-13-15-17-22-27-37-35(38-28-23-18-16-14-12-8-2)30-33(5,6)36(34(9-3,10-4)31-35)39-29-26-32-24-20-19-21-25-32/h19-21,24-25H,7-18,22-23,26-31H2,1-6H3.
What are the key properties of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine?
2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine has a molecular weight of 545.89 g/mol, XLogP of 10.04, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-(2-phenylethoxy)piperidine is sourced from PubChem (CID 91564852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).