4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile

C23H19N5 — CID 127031357

IUPAC4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1cccc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5/c1-16-13-19(5-4-12-24)14-17(2)23(16)28-22-7-3-6-21(27-22)26-20-10-8-18(15-25)9-11-20/h3-11,13-14H,1-2H3,(H2,26,27,28)/b5-4+
InChIKeyHFPXSPFLFDOKJW-SNAWJCMRSA-N
MW365.44 g/mol
LogP5.59
Rot. Bonds5

About 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile

4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile (PubChem CID 127031357) has the molecular formula C23H19N5 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile
PubChem CID127031357
Molecular FormulaC23H19N5
Molecular Weight365.44 g/mol
Exact Mass365.16
IUPAC Name4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1cccc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C23H19N5/c1-16-13-19(5-4-12-24)14-17(2)23(16)28-22-7-3-6-21(27-22)26-20-10-8-18(15-25)9-11-20/h3-11,13-14H,1-2H3,(H2,26,27,28)/b5-4+
InChIKeyHFPXSPFLFDOKJW-SNAWJCMRSA-N
XLogP5.59
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11711114
3-Pyridinecarbonitrile, 4-methyl-2,6-bis[(4-methylphenyl)amino]-5-[2-[2-(trifluoromethyl)phenyl]diazenyl]-
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4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
2-Amino-4,6-diphenylpyridine-3-carbonitrile
CID 668105
2-Amino-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 695136
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
3,6-dimethyl-4-N-(pentan-3-yl)-2-N-(2,4,6-trimethylphenyl)pyridine-2,4-diamine
CID 21912204
3,5-Bis[2-(6-Amino-4-Methylpyridin-2-Yl)ethyl]benzonitrile
CID 71254035
3-[2-(6-Amino-4-Methylpyridin-2-Yl)ethyl]-5-{2-[4-Methyl-6-(Methylamino)pyridin-2-Yl]ethyl}benzonitrile
CID 86346620

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile (CID 127031357) is 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1cccc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile?
The InChIKey is HFPXSPFLFDOKJW-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H19N5/c1-16-13-19(5-4-12-24)14-17(2)23(16)28-22-7-3-6-21(27-22)26-20-10-8-18(15-25)9-11-20/h3-11,13-14H,1-2H3,(H2,26,27,28)/b5-4+.
What are the key properties of 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile has a molecular weight of 365.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 127031357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).