1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one

C18H25NO3 — CID 57200514

IUPAC1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one
SMILESCC1CN(C(Cc2ccccc2)C2COCCO2)CCC1=O
InChIInChI=1S/C18H25NO3/c1-14-12-19(8-7-17(14)20)16(18-13-21-9-10-22-18)11-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3
InChIKeyPMRDVJFLTXHJCY-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.92
Rot. Bonds4

About 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one

1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one (PubChem CID 57200514) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one
PubChem CID57200514
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one
SMILESCC1CN(C(Cc2ccccc2)C2COCCO2)CCC1=O
InChIInChI=1S/C18H25NO3/c1-14-12-19(8-7-17(14)20)16(18-13-21-9-10-22-18)11-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3
InChIKeyPMRDVJFLTXHJCY-UHFFFAOYSA-N
XLogP1.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one (CID 57200514) is 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one is CC1CN(C(Cc2ccccc2)C2COCCO2)CCC1=O.
What is the InChIKey of 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one?
The InChIKey is PMRDVJFLTXHJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14-12-19(8-7-17(14)20)16(18-13-21-9-10-22-18)11-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3.
What are the key properties of 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one?
1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one has a molecular weight of 303.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,4-dioxan-2-yl)-2-phenylethyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 57200514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).