4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide

C23H30N2O2Si — CID 102441155

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide
SMILESCOc1cc(/C(C#N)=N/CCc2ccccc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H30N2O2Si/c1-23(2,3)28(5,6)27-21-13-12-19(16-22(21)26-4)20(17-24)25-15-14-18-10-8-7-9-11-18/h7-13,16H,14-15H2,1-6H3/b25-20+
InChIKeyDDMVKGURVPZVSV-LKUDQCMESA-N
MW394.59 g/mol
LogP5.63
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide

4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide (PubChem CID 102441155) has the molecular formula C23H30N2O2Si and a molecular weight of 394.59 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide
PubChem CID102441155
Molecular FormulaC23H30N2O2Si
Molecular Weight394.59 g/mol
Exact Mass394.21
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide
SMILESCOc1cc(/C(C#N)=N/CCc2ccccc2)ccc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H30N2O2Si/c1-23(2,3)28(5,6)27-21-13-12-19(16-22(21)26-4)20(17-24)25-15-14-18-10-8-7-9-11-18/h7-13,16H,14-15H2,1-6H3/b25-20+
InChIKeyDDMVKGURVPZVSV-LKUDQCMESA-N
XLogP5.63
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]ethanone
CID 167726239
3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-1-phenylprop-2-yn-1-one
CID 169002345
8-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-6-ethyl-1-phenyloctane-4-thione
CID 86590088
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-cyano-3-hydroxy-N-phenylprop-2-enamide
CID 67879756
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methylethanamine
CID 167731618
O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-4-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate
CID 150926632
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
3-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoyl chloride
CID 10979521
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
(NE)-N-[[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]methylidene]hydroxylamine
CID 11380504
methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-phenoxybenzoate
CID 10760874

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide (CID 102441155) is 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide is COc1cc(/C(C#N)=N/CCc2ccccc2)ccc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide?
The InChIKey is DDMVKGURVPZVSV-LKUDQCMESA-N. The full InChI is InChI=1S/C23H30N2O2Si/c1-23(2,3)28(5,6)27-21-13-12-19(16-22(21)26-4)20(17-24)25-15-14-18-10-8-7-9-11-18/h7-13,16H,14-15H2,1-6H3/b25-20+.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide?
4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide has a molecular weight of 394.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-N-(2-phenylethyl)benzenecarboximidoyl cyanide is sourced from PubChem (CID 102441155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).