[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate

C21H33NO3 — CID 21361285

IUPAC[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate
SMILESCCC1(CC)CC(OC(C)=O)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C21H33NO3/c1-7-21(8-2)15-19(24-17(4)23)14-20(5,6)22(21)25-16(3)18-12-10-9-11-13-18/h9-13,16,19H,7-8,14-15H2,1-6H3
InChIKeyQGIPLQAYTIIXGF-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.04
Rot. Bonds6

About [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate

[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate (PubChem CID 21361285) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate.

Molecular Properties

Compound Name[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate
PubChem CID21361285
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate
SMILESCCC1(CC)CC(OC(C)=O)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C21H33NO3/c1-7-21(8-2)15-19(24-17(4)23)14-20(5,6)22(21)25-16(3)18-12-10-9-11-13-18/h9-13,16,19H,7-8,14-15H2,1-6H3
InChIKeyQGIPLQAYTIIXGF-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate?
The IUPAC name of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate (CID 21361285) is [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate.
What is the SMILES notation for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate?
The canonical SMILES for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate is CCC1(CC)CC(OC(C)=O)CC(C)(C)N1OC(C)c1ccccc1.
What is the InChIKey of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate?
The InChIKey is QGIPLQAYTIIXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-7-21(8-2)15-19(24-17(4)23)14-20(5,6)22(21)25-16(3)18-12-10-9-11-13-18/h9-13,16,19H,7-8,14-15H2,1-6H3.
What are the key properties of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate?
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate has a molecular weight of 347.50 g/mol, XLogP of 5.04, 6 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-1-(1-phenylethoxy)piperidin-4-yl] acetate is sourced from PubChem (CID 21361285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).