(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride

C20H22ClNO3 — CID 138399166

IUPAC(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccccc2)(C(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C20H21NO3.ClH/c1-21-14-8-13-20(15-21,18(22)16-9-4-2-5-10-16)24-19(23)17-11-6-3-7-12-17;/h2-7,9-12H,8,13-15H2,1H3;1H
InChIKeyIXUBQARUVFRFLU-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.61
Rot. Bonds4

About (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride

(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride (PubChem CID 138399166) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride.

Molecular Properties

Compound Name(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride
PubChem CID138399166
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccccc2)(C(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C20H21NO3.ClH/c1-21-14-8-13-20(15-21,18(22)16-9-4-2-5-10-16)24-19(23)17-11-6-3-7-12-17;/h2-7,9-12H,8,13-15H2,1H3;1H
InChIKeyIXUBQARUVFRFLU-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride?
The IUPAC name of (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride (CID 138399166) is (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride.
What is the SMILES notation for (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride?
The canonical SMILES for (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride is CN1CCCC(OC(=O)c2ccccc2)(C(=O)c2ccccc2)C1.Cl.
What is the InChIKey of (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride?
The InChIKey is IXUBQARUVFRFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.ClH/c1-21-14-8-13-20(15-21,18(22)16-9-4-2-5-10-16)24-19(23)17-11-6-3-7-12-17;/h2-7,9-12H,8,13-15H2,1H3;1H.
What are the key properties of (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride?
(3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-1-methylpiperidin-3-yl) benzoate;hydrochloride is sourced from PubChem (CID 138399166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).