1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile

C21H19FN4O3 — CID 162654117

IUPAC1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)c(OC)c1OC
InChIInChI=1S/C21H19FN4O3/c1-27-18-9-6-15(19(28-2)20(18)29-3)11-24-21-17(10-23)25-13-26(21)12-14-4-7-16(22)8-5-14/h4-9,11,13H,12H2,1-3H3/b24-11+
InChIKeyWVYJMLAKYQXZDQ-BHGWPJFGSA-N
MW394.41 g/mol
LogP3.72
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile

1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile (PubChem CID 162654117) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile
PubChem CID162654117
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile
SMILESCOc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)c(OC)c1OC
InChIInChI=1S/C21H19FN4O3/c1-27-18-9-6-15(19(28-2)20(18)29-3)11-24-21-17(10-23)25-13-26(21)12-14-4-7-16(22)8-5-14/h4-9,11,13H,12H2,1-3H3/b24-11+
InChIKeyWVYJMLAKYQXZDQ-BHGWPJFGSA-N
XLogP3.72
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile (CID 162654117) is 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile is COc1ccc(/C=N/c2c(C#N)ncn2Cc2ccc(F)cc2)c(OC)c1OC.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
The InChIKey is WVYJMLAKYQXZDQ-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-27-18-9-6-15(19(28-2)20(18)29-3)11-24-21-17(10-23)25-13-26(21)12-14-4-7-16(22)8-5-14/h4-9,11,13H,12H2,1-3H3/b24-11+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile?
1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile has a molecular weight of 394.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]imidazole-4-carbonitrile is sourced from PubChem (CID 162654117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).