5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile

C20H17FN4O2 — CID 162661448

IUPAC5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H17FN4O2/c1-26-18-8-5-15(9-19(18)27-2)11-23-20-17(10-22)24-13-25(20)12-14-3-6-16(21)7-4-14/h3-9,11,13H,12H2,1-2H3/b23-11+
InChIKeyJXGAAFRGGLTMIC-FOKLQQMPSA-N
MW364.38 g/mol
LogP3.71
Rot. Bonds6

About 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile

5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile (PubChem CID 162661448) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile
PubChem CID162661448
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H17FN4O2/c1-26-18-8-5-15(9-19(18)27-2)11-23-20-17(10-22)24-13-25(20)12-14-3-6-16(21)7-4-14/h3-9,11,13H,12H2,1-2H3/b23-11+
InChIKeyJXGAAFRGGLTMIC-FOKLQQMPSA-N
XLogP3.71
TPSA72.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile
CID 14953228
1-[(2-chlorophenyl)methyl]-5-[(E)-(4-chlorophenyl)methylideneamino]imidazole-4-carbonitrile
CID 122186729
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9076523
(NZ)-N-[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 91681635
N-(4-ethoxyphenyl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 4736660
N-(2,3-dimethylphenyl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 126207011
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
1-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856065
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
4-fluoro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110506224
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]methanamine
CID 92658261
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile?
The IUPAC name of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile (CID 162661448) is 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile?
The canonical SMILES for 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile is COc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile?
The InChIKey is JXGAAFRGGLTMIC-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-26-18-8-5-15(9-19(18)27-2)11-23-20-17(10-22)24-13-25(20)12-14-3-6-16(21)7-4-14/h3-9,11,13H,12H2,1-2H3/b23-11+.
What are the key properties of 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile?
5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile has a molecular weight of 364.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 162661448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).