4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile

C23H22N4O — CID 46191125

IUPAC4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESC=CCc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C23H22N4O/c1-4-5-18-12-15(2)22(16(3)13-18)28-21-11-10-20(25)23(27-21)26-19-8-6-17(14-24)7-9-19/h4,6-13H,1,5,25H2,2-3H3,(H,26,27)
InChIKeyTXSIESATEJMIBC-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.42
Rot. Bonds6

About 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile

4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 46191125) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID46191125
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESC=CCc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C23H22N4O/c1-4-5-18-12-15(2)22(16(3)13-18)28-21-11-10-20(25)23(27-21)26-19-8-6-17(14-24)7-9-19/h4,6-13H,1,5,25H2,2-3H3,(H,26,27)
InChIKeyTXSIESATEJMIBC-UHFFFAOYSA-N
XLogP5.42
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 46191125) is 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile is C=CCc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is TXSIESATEJMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-4-5-18-12-15(2)22(16(3)13-18)28-21-11-10-20(25)23(27-21)26-19-8-6-17(14-24)7-9-19/h4,6-13H,1,5,25H2,2-3H3,(H,26,27).
What are the key properties of 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-(2,6-dimethyl-4-prop-2-enylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46191125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).