1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione

C20H21NO2 — CID 53383100

IUPAC1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H21NO2/c22-19(18-9-5-2-6-10-18)20(23)21-13-11-17(12-14-21)15-16-7-3-1-4-8-16/h1-10,17H,11-15H2
InChIKeyZQQONOBCXABRNJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.35
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione

1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione (PubChem CID 53383100) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione
PubChem CID53383100
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H21NO2/c22-19(18-9-5-2-6-10-18)20(23)21-13-11-17(12-14-21)15-16-7-3-1-4-8-16/h1-10,17H,11-15H2
InChIKeyZQQONOBCXABRNJ-UHFFFAOYSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione (CID 53383100) is 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione is O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione?
The InChIKey is ZQQONOBCXABRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19(18-9-5-2-6-10-18)20(23)21-13-11-17(12-14-21)15-16-7-3-1-4-8-16/h1-10,17H,11-15H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione?
1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione has a molecular weight of 307.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 53383100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).