3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one

C20H22N2O2 — CID 59630039

IUPAC3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H22N2O2/c23-20-22(18-8-4-5-9-19(18)24-20)15-14-21-12-10-17(11-13-21)16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyDSXGXHVTSKGARP-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.47
Rot. Bonds4

About 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one

3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 59630039) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID59630039
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H22N2O2/c23-20-22(18-8-4-5-9-19(18)24-20)15-14-21-12-10-17(11-13-21)16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyDSXGXHVTSKGARP-UHFFFAOYSA-N
XLogP3.47
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one (CID 59630039) is 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is DSXGXHVTSKGARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20-22(18-8-4-5-9-19(18)24-20)15-14-21-12-10-17(11-13-21)16-6-2-1-3-7-16/h1-9,17H,10-15H2.
What are the key properties of 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 322.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).