3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile

C18H28ClN3OSi — CID 86708482

IUPAC3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCN(c2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C18H28ClN3OSi/c1-18(2,3)24(4,5)23-14-6-8-22(9-7-14)16-11-13(12-20)10-15(21)17(16)19/h10-11,14H,6-9,21H2,1-5H3
InChIKeyZHPVXOKNENQSCF-UHFFFAOYSA-N
MW365.98 g/mol
LogP4.78
Rot. Bonds3

About 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile

3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile (PubChem CID 86708482) has the molecular formula C18H28ClN3OSi and a molecular weight of 365.98 g/mol. Its IUPAC name is 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile
PubChem CID86708482
Molecular FormulaC18H28ClN3OSi
Molecular Weight365.98 g/mol
Exact Mass365.17
IUPAC Name3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCN(c2cc(C#N)cc(N)c2Cl)CC1
InChIInChI=1S/C18H28ClN3OSi/c1-18(2,3)24(4,5)23-14-6-8-22(9-7-14)16-11-13(12-20)10-15(21)17(16)19/h10-11,14H,6-9,21H2,1-5H3
InChIKeyZHPVXOKNENQSCF-UHFFFAOYSA-N
XLogP4.78
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.98
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
The IUPAC name of 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile (CID 86708482) is 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile.
What is the SMILES notation for 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
The canonical SMILES for 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile is CC(C)(C)[Si](C)(C)OC1CCN(c2cc(C#N)cc(N)c2Cl)CC1.
What is the InChIKey of 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
The InChIKey is ZHPVXOKNENQSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OSi/c1-18(2,3)24(4,5)23-14-6-8-22(9-7-14)16-11-13(12-20)10-15(21)17(16)19/h10-11,14H,6-9,21H2,1-5H3.
What are the key properties of 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile?
3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile has a molecular weight of 365.98 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-4-chlorobenzonitrile is sourced from PubChem (CID 86708482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).