N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane

C31H28BF3N3O4- — CID 22038882

IUPACN-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
SMILESCOc1cc(OCc2ccccc2)c(C(Nc2ccc(C#N)cc2)/C([O-])=N/Cc2ccccc2)cc1OC.FB(F)F
InChIInChI=1S/C31H29N3O4.BF3/c1-36-28-17-26(27(18-29(28)37-2)38-21-24-11-7-4-8-12-24)30(34-25-15-13-22(19-32)14-16-25)31(35)33-20-23-9-5-3-6-10-23;2-1(3)4/h3-18,30,34H,20-21H2,1-2H3,(H,33,35);/p-1
InChIKeyZJEBOYGLBTXNJL-UHFFFAOYSA-M
MW574.39 g/mol
LogP6.15
Rot. Bonds11

About N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane

N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane (PubChem CID 22038882) has the molecular formula C31H28BF3N3O4- and a molecular weight of 574.39 g/mol. Its IUPAC name is N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane.

Molecular Properties

Compound NameN-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
PubChem CID22038882
Molecular FormulaC31H28BF3N3O4-
Molecular Weight574.39 g/mol
Exact Mass574.21
IUPAC NameN-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
SMILESCOc1cc(OCc2ccccc2)c(C(Nc2ccc(C#N)cc2)/C([O-])=N/Cc2ccccc2)cc1OC.FB(F)F
InChIInChI=1S/C31H29N3O4.BF3/c1-36-28-17-26(27(18-29(28)37-2)38-21-24-11-7-4-8-12-24)30(34-25-15-13-22(19-32)14-16-25)31(35)33-20-23-9-5-3-6-10-23;2-1(3)4/h3-18,30,34H,20-21H2,1-2H3,(H,33,35);/p-1
InChIKeyZJEBOYGLBTXNJL-UHFFFAOYSA-M
XLogP6.15
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.39
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
4-[[2-(1,3-dioxoisoindol-2-yl)-1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethyl]amino]benzonitrile
CID 22351312
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
CID 23283388
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propanenitrile
CID 171260650
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176
1-butan-2-yl-4,5-dimethoxy-2-phenylmethoxybenzene
CID 10804189
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 23283365
N-benzyl-2-(4-cyanoanilino)-2-[3-methoxy-4-[(3-phenoxyphenyl)methoxy]phenyl]acetamide
CID 23283646

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane?
The IUPAC name of N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane (CID 22038882) is N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane.
What is the SMILES notation for N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane?
The canonical SMILES for N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane is COc1cc(OCc2ccccc2)c(C(Nc2ccc(C#N)cc2)/C([O-])=N/Cc2ccccc2)cc1OC.FB(F)F.
What is the InChIKey of N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane?
The InChIKey is ZJEBOYGLBTXNJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29N3O4.BF3/c1-36-28-17-26(27(18-29(28)37-2)38-21-24-11-7-4-8-12-24)30(34-25-15-13-22(19-32)14-16-25)31(35)33-20-23-9-5-3-6-10-23;2-1(3)4/h3-18,30,34H,20-21H2,1-2H3,(H,33,35);/p-1.
What are the key properties of N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane?
N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane has a molecular weight of 574.39 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane is sourced from PubChem (CID 22038882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).