(4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride

C17H26ClNO2 — CID 2827002

IUPAC(4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride
SMILESCCC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15;/h6-10,13-14H,5,11-12H2,1-4H3;1H
InChIKeyGUORQSYJPPNIPE-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.77
Rot. Bonds3

About (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride

(4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride (PubChem CID 2827002) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride.

Molecular Properties

Compound Name(4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride
PubChem CID2827002
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride
SMILESCCC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15;/h6-10,13-14H,5,11-12H2,1-4H3;1H
InChIKeyGUORQSYJPPNIPE-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride?
The IUPAC name of (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride (CID 2827002) is (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride.
What is the SMILES notation for (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride?
The canonical SMILES for (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride is CCC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C.Cl.
What is the InChIKey of (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride?
The InChIKey is GUORQSYJPPNIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15;/h6-10,13-14H,5,11-12H2,1-4H3;1H.
What are the key properties of (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride?
(4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,2,5-trimethylpiperidin-4-yl) benzoate;hydrochloride is sourced from PubChem (CID 2827002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).