1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one

C28H40ClNO2Si — CID 20607370

IUPAC1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(CO[Si](C)(C)C(C)(C)C)(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H40ClNO2Si/c1-26(2,3)33(6,7)32-21-28(23-11-9-8-10-12-23)17-19-30(20-18-28)25(31)27(4,5)22-13-15-24(29)16-14-22/h8-16H,17-21H2,1-7H3
InChIKeyMUJLSTHBBNSFGW-UHFFFAOYSA-N
MW486.17 g/mol
LogP7.20
Rot. Bonds6

About 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one

1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one (PubChem CID 20607370) has the molecular formula C28H40ClNO2Si and a molecular weight of 486.17 g/mol. Its IUPAC name is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
PubChem CID20607370
Molecular FormulaC28H40ClNO2Si
Molecular Weight486.17 g/mol
Exact Mass485.25
IUPAC Name1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(CO[Si](C)(C)C(C)(C)C)(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H40ClNO2Si/c1-26(2,3)33(6,7)32-21-28(23-11-9-8-10-12-23)17-19-30(20-18-28)25(31)27(4,5)22-13-15-24(29)16-14-22/h8-16H,17-21H2,1-7H3
InChIKeyMUJLSTHBBNSFGW-UHFFFAOYSA-N
XLogP7.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.17
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one (CID 20607370) is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)N1CCC(CO[Si](C)(C)C(C)(C)C)(c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
The InChIKey is MUJLSTHBBNSFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO2Si/c1-26(2,3)33(6,7)32-21-28(23-11-9-8-10-12-23)17-19-30(20-18-28)25(31)27(4,5)22-13-15-24(29)16-14-22/h8-16H,17-21H2,1-7H3.
What are the key properties of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one?
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one has a molecular weight of 486.17 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpiperidin-1-yl]-2-(4-chlorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 20607370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).