2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one

C21H24N2OSe — CID 72736725

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2OSe/c24-21-19-8-4-5-9-20(19)25-23(21)15-12-17-10-13-22(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
InChIKeyWYBSTHYTYQKMRS-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.36
Rot. Bonds5

About 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one

2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one (PubChem CID 72736725) has the molecular formula C21H24N2OSe and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one
PubChem CID72736725
Molecular FormulaC21H24N2OSe
Molecular Weight399.40 g/mol
Exact Mass400.11
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2OSe/c24-21-19-8-4-5-9-20(19)25-23(21)15-12-17-10-13-22(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
InChIKeyWYBSTHYTYQKMRS-UHFFFAOYSA-N
XLogP3.36
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one (CID 72736725) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one?
The InChIKey is WYBSTHYTYQKMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OSe/c24-21-19-8-4-5-9-20(19)25-23(21)15-12-17-10-13-22(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one has a molecular weight of 399.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 72736725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).