2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile

C20H25N4O3+ — CID 7393869

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1
InChIInChI=1S/C20H24N4O3/c1-2-26-17-6-3-16(4-7-17)5-8-19-23-18(15-21)20(27-19)22-9-10-24-11-13-25-14-12-24/h3-8,22H,2,9-14H2,1H3/p+1/b8-5+
InChIKeyNMOUDSTYSSUERU-VMPITWQZSA-O
MW369.45 g/mol
LogP1.44
Rot. Bonds8

About 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 7393869) has the molecular formula C20H25N4O3+ and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID7393869
Molecular FormulaC20H25N4O3+
Molecular Weight369.45 g/mol
Exact Mass369.19
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1
InChIInChI=1S/C20H24N4O3/c1-2-26-17-6-3-16(4-7-17)5-8-19-23-18(15-21)20(27-19)22-9-10-24-11-13-25-14-12-24/h3-8,22H,2,9-14H2,1H3/p+1/b8-5+
InChIKeyNMOUDSTYSSUERU-VMPITWQZSA-O
XLogP1.44
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 6200477
5-(2-morpholin-4-ium-4-ylethylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2003052
5-(cyclohexylamino)-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750718
2-[2-(4-ethoxyphenyl)ethenyl]-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 4750720
5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200473
2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 4750675
2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 7587606
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647564
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(3-ethoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 4750554
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
5-(2-methoxyethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750508
5-(2-morpholin-4-ylethylamino)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200420

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile (CID 7393869) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile is CCOc1ccc(/C=C/c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1.
What is the InChIKey of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is NMOUDSTYSSUERU-VMPITWQZSA-O. The full InChI is InChI=1S/C20H24N4O3/c1-2-26-17-6-3-16(4-7-17)5-8-19-23-18(15-21)20(27-19)22-9-10-24-11-13-25-14-12-24/h3-8,22H,2,9-14H2,1H3/p+1/b8-5+.
What are the key properties of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 369.45 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 7393869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).