2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile

C22H21N3O2 — CID 4750720

IUPAC2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C=Cc2nc(C#N)c(NC(C)c3ccccc3)o2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-26-19-12-9-17(10-13-19)11-14-21-25-20(15-23)22(27-21)24-16(2)18-7-5-4-6-8-18/h4-14,16,24H,3H2,1-2H3
InChIKeyVXJANQWVQHNBGT-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.29
Rot. Bonds7

About 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile

2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 4750720) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID4750720
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C=Cc2nc(C#N)c(NC(C)c3ccccc3)o2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-26-19-12-9-17(10-13-19)11-14-21-25-20(15-23)22(27-21)24-16(2)18-7-5-4-6-8-18/h4-14,16,24H,3H2,1-2H3
InChIKeyVXJANQWVQHNBGT-UHFFFAOYSA-N
XLogP5.29
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 6200477
5-(cyclohexylamino)-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750718
2-[(4-methoxyphenoxy)methyl]-5-[[(1S)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 713854
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 7393869
5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200473
2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51439029
2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 4750675
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647564
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
2-[2-(4-fluorophenyl)ethenyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 171145905
5-[[(2S)-butan-2-yl]amino]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 40726725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile (CID 4750720) is 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile is CCOc1ccc(C=Cc2nc(C#N)c(NC(C)c3ccccc3)o2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is VXJANQWVQHNBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-26-19-12-9-17(10-13-19)11-14-21-25-20(15-23)22(27-21)24-16(2)18-7-5-4-6-8-18/h4-14,16,24H,3H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).