3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile

C20H18N4O — CID 135830252

IUPAC3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N4O/c1-24(14-4-13-21)16-10-7-15(8-11-16)9-12-19-22-18-6-3-2-5-17(18)20(25)23-19/h2-3,5-12H,4,14H2,1H3,(H,22,23,25)/b12-9+
InChIKeyOYUMBWYMBGDHEU-FMIVXFBMSA-N
MW330.39 g/mol
LogP3.44
Rot. Bonds5

About 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile

3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile (PubChem CID 135830252) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile
PubChem CID135830252
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N4O/c1-24(14-4-13-21)16-10-7-15(8-11-16)9-12-19-22-18-6-3-2-5-17(18)20(25)23-19/h2-3,5-12H,4,14H2,1H3,(H,22,23,25)/b12-9+
InChIKeyOYUMBWYMBGDHEU-FMIVXFBMSA-N
XLogP3.44
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-ethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135517947
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
CID 146609408
2-[(E)-2-(3,4-difluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 136721364
2-(2-naphthalen-1-ylethenyl)-3H-quinazolin-4-one
CID 135471735
2-[(E)-2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-3H-quinazolin-4-one
CID 135847219
2-[2-(2-aminophenyl)ethenyl]-3H-quinazolin-4-one
CID 137193134
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589
2-[(Z)-2-(2,5-dimethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 136861073
2-[(E)-2-(1-ethylindol-3-yl)ethenyl]-3H-quinazolin-4-one
CID 135584613
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
2-[2-cyanoethyl(methyl)amino]quinoline-3-carboxylic acid
CID 28952125

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile (CID 135830252) is 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile is CN(CCC#N)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile?
The InChIKey is OYUMBWYMBGDHEU-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18N4O/c1-24(14-4-13-21)16-10-7-15(8-11-16)9-12-19-22-18-6-3-2-5-17(18)20(25)23-19/h2-3,5-12H,4,14H2,1H3,(H,22,23,25)/b12-9+.
What are the key properties of 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile?
3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile has a molecular weight of 330.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile is sourced from PubChem (CID 135830252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).