2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile

C25H35N3OSi — CID 101239492

IUPAC2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(C2=CC(=C(C#N)C#N)CCC2)cc1
InChIInChI=1S/C25H35N3OSi/c1-7-28(15-16-29-30(5,6)25(2,3)4)24-13-11-20(12-14-24)21-9-8-10-22(17-21)23(18-26)19-27/h11-14,17H,7-10,15-16H2,1-6H3
InChIKeyHUDVTGWHSFAVOB-UHFFFAOYSA-N
MW421.66 g/mol
LogP6.45
Rot. Bonds7

About 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 101239492) has the molecular formula C25H35N3OSi and a molecular weight of 421.66 g/mol. Its IUPAC name is 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID101239492
Molecular FormulaC25H35N3OSi
Molecular Weight421.66 g/mol
Exact Mass421.25
IUPAC Name2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(C2=CC(=C(C#N)C#N)CCC2)cc1
InChIInChI=1S/C25H35N3OSi/c1-7-28(15-16-29-30(5,6)25(2,3)4)24-13-11-20(12-14-24)21-9-8-10-22(17-21)23(18-26)19-27/h11-14,17H,7-10,15-16H2,1-6H3
InChIKeyHUDVTGWHSFAVOB-UHFFFAOYSA-N
XLogP6.45
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.66
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 101239492) is 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile is CCN(CCO[Si](C)(C)C(C)(C)C)c1ccc(C2=CC(=C(C#N)C#N)CCC2)cc1.
What is the InChIKey of 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is HUDVTGWHSFAVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OSi/c1-7-28(15-16-29-30(5,6)25(2,3)4)24-13-11-20(12-14-24)21-9-8-10-22(17-21)23(18-26)19-27/h11-14,17H,7-10,15-16H2,1-6H3.
What are the key properties of 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 421.66 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-ethylamino]phenyl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 101239492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).