4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile

C24H22N4 — CID 166490674

IUPAC4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile
SMILES[H]/N=C(C(=C(/C)N)/c1ccc(-c2ccc(C#N)cc2)c(CC)c1)\c1ccncc1
InChIInChI=1S/C24H22N4/c1-3-18-14-21(8-9-22(18)19-6-4-17(15-25)5-7-19)23(16(2)26)24(27)20-10-12-28-13-11-20/h4-14,27H,3,26H2,1-2H3/b23-16-,27-24+
InChIKeyCQPSLWZUVYROES-VNACROIBSA-N
MW366.47 g/mol
LogP4.94
Rot. Bonds5

About 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile

4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile (PubChem CID 166490674) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile
PubChem CID166490674
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile
SMILES[H]/N=C(C(=C(/C)N)/c1ccc(-c2ccc(C#N)cc2)c(CC)c1)\c1ccncc1
InChIInChI=1S/C24H22N4/c1-3-18-14-21(8-9-22(18)19-6-4-17(15-25)5-7-19)23(16(2)26)24(27)20-10-12-28-13-11-20/h4-14,27H,3,26H2,1-2H3/b23-16-,27-24+
InChIKeyCQPSLWZUVYROES-VNACROIBSA-N
XLogP4.94
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-imino-4-(4-methylphenyl)-3-pyridin-4-ylbut-2-en-2-amine
CID 143044800
4-(2-ethyl-4-imidazol-1-ylphenyl)benzonitrile
CID 118978698
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
4-[4-[[4-(4-ethanimidoylphenyl)-3-fluorophenyl]sulfanylmethylsulfanyl]-2-fluorophenyl]benzonitrile
CID 123752779
4-pyridin-4-ylbenzonitrile
CID 4184629
3-(4-cyanophenyl)-4-methylbenzamide
CID 154460991
4-[4-(4-acetylphenyl)-2-phenylpyridine-3-carbonyl]benzonitrile
CID 102576393
4-(4-amino-2-hydroxyphenyl)benzonitrile
CID 22023329
2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
CID 135245262
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[4-[[1-(2-oxopropyl)cyclopropyl]methoxy]-3-pyridinyl]benzonitrile
CID 130328155

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile?
The IUPAC name of 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile (CID 166490674) is 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile is [H]/N=C(C(=C(/C)N)/c1ccc(-c2ccc(C#N)cc2)c(CC)c1)\c1ccncc1.
What is the InChIKey of 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile?
The InChIKey is CQPSLWZUVYROES-VNACROIBSA-N. The full InChI is InChI=1S/C24H22N4/c1-3-18-14-21(8-9-22(18)19-6-4-17(15-25)5-7-19)23(16(2)26)24(27)20-10-12-28-13-11-20/h4-14,27H,3,26H2,1-2H3/b23-16-,27-24+.
What are the key properties of 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile?
4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile has a molecular weight of 366.47 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-3-amino-1-imino-1-pyridin-4-ylbut-2-en-2-yl]-2-ethylphenyl]benzonitrile is sourced from PubChem (CID 166490674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).