ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine

C34H70FN3O2 — CID 176985163

IUPACethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine
SMILESCC.CC.CC1CCN(CCOC2CCN(F)CC2)CC1.CCC1CCC(CCOC2CCN(CC)CC2)CC1
InChIInChI=1S/C17H33NO.C13H25FN2O.2C2H6/c1-3-15-5-7-16(8-6-15)11-14-19-17-9-12-18(4-2)13-10-17;1-12-2-6-15(7-3-12)10-11-17-13-4-8-16(14)9-5-13;2*1-2/h15-17H,3-14H2,1-2H3;12-13H,2-11H2,1H3;2*1-2H3
InChIKeyMYWUQVGPDHYBAC-UHFFFAOYSA-N
MW571.95 g/mol
LogP8.23
Rot. Bonds10

About ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine

ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine (PubChem CID 176985163) has the molecular formula C34H70FN3O2 and a molecular weight of 571.95 g/mol. Its IUPAC name is ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine.

Molecular Properties

Compound Nameethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine
PubChem CID176985163
Molecular FormulaC34H70FN3O2
Molecular Weight571.95 g/mol
Exact Mass571.55
IUPAC Nameethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine
SMILESCC.CC.CC1CCN(CCOC2CCN(F)CC2)CC1.CCC1CCC(CCOC2CCN(CC)CC2)CC1
InChIInChI=1S/C17H33NO.C13H25FN2O.2C2H6/c1-3-15-5-7-16(8-6-15)11-14-19-17-9-12-18(4-2)13-10-17;1-12-2-6-15(7-3-12)10-11-17-13-4-8-16(14)9-5-13;2*1-2/h15-17H,3-14H2,1-2H3;12-13H,2-11H2,1H3;2*1-2H3
InChIKeyMYWUQVGPDHYBAC-UHFFFAOYSA-N
XLogP8.23
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine?
The IUPAC name of ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine (CID 176985163) is ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine.
What is the SMILES notation for ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine?
The canonical SMILES for ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine is CC.CC.CC1CCN(CCOC2CCN(F)CC2)CC1.CCC1CCC(CCOC2CCN(CC)CC2)CC1.
What is the InChIKey of ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine?
The InChIKey is MYWUQVGPDHYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO.C13H25FN2O.2C2H6/c1-3-15-5-7-16(8-6-15)11-14-19-17-9-12-18(4-2)13-10-17;1-12-2-6-15(7-3-12)10-11-17-13-4-8-16(14)9-5-13;2*1-2/h15-17H,3-14H2,1-2H3;12-13H,2-11H2,1H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine?
ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine has a molecular weight of 571.95 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[2-(4-ethylcyclohexyl)ethoxy]piperidine;1-fluoro-4-[2-(4-methylpiperidin-1-yl)ethoxy]piperidine is sourced from PubChem (CID 176985163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).