N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide

C31H35N5OSi — CID 71070653

IUPACN'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1c([C@@H](C#N)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ncn1Cc1ccccc1
InChIInChI=1S/C31H35N5OSi/c1-31(2,3)38(26-17-11-7-12-18-26,27-19-13-8-14-20-27)37-28(21-32)29-30(34-23-35(4)5)36(24-33-29)22-25-15-9-6-10-16-25/h6-20,23-24,28H,22H2,1-5H3/t28-/m1/s1
InChIKeyZUGRSWVIFIBSIC-MUUNZHRXSA-N
MW521.74 g/mol
LogP5.29
Rot. Bonds9

About N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide

N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 71070653) has the molecular formula C31H35N5OSi and a molecular weight of 521.74 g/mol. Its IUPAC name is N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide
PubChem CID71070653
Molecular FormulaC31H35N5OSi
Molecular Weight521.74 g/mol
Exact Mass521.26
IUPAC NameN'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1c([C@@H](C#N)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ncn1Cc1ccccc1
InChIInChI=1S/C31H35N5OSi/c1-31(2,3)38(26-17-11-7-12-18-26,27-19-13-8-14-20-27)37-28(21-32)29-30(34-23-35(4)5)36(24-33-29)22-25-15-9-6-10-16-25/h6-20,23-24,28H,22H2,1-5H3/t28-/m1/s1
InChIKeyZUGRSWVIFIBSIC-MUUNZHRXSA-N
XLogP5.29
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-phenylacetonitrile
CID 18653746
tert-butyl-diphenyl-(5-phenylpent-1-yn-3-yloxy)silane
CID 135013582
(2S,4R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-5-phenylmethoxypentanenitrile
CID 177474808
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-phenylpentanenitrile
CID 50901805
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
tert-butyl-[(2R,3S)-3-methoxy-4-phenylbutan-2-yl]oxy-diphenylsilane
CID 134831581
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate
CID 91014032
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
tert-butyl-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1,2-diphenylethoxy]-diphenylsilane
CID 11028852
N'-[(S)-cyano(phenyl)methyl]-N,N-dimethylmethanimidamide
CID 11240893
(E)-6-[tert-butyl(diphenyl)silyl]oxy-2-trimethylsilyloxyhex-3-enenitrile
CID 101163169

Frequently Asked Questions

What is the IUPAC name of N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide (CID 71070653) is N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1c([C@@H](C#N)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ncn1Cc1ccccc1.
What is the InChIKey of N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is ZUGRSWVIFIBSIC-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N5OSi/c1-31(2,3)38(26-17-11-7-12-18-26,27-19-13-8-14-20-27)37-28(21-32)29-30(34-23-35(4)5)36(24-33-29)22-25-15-9-6-10-16-25/h6-20,23-24,28H,22H2,1-5H3/t28-/m1/s1.
What are the key properties of N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide?
N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 521.74 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-benzyl-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-cyanomethyl]imidazol-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 71070653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).