2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile

C17H21N4O3+ — CID 7587606

IUPAC2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(NCC[NH+]2CCOCC2)o1
InChIInChI=1S/C17H20N4O3/c1-22-15-5-3-2-4-13(15)16-20-14(12-18)17(24-16)19-6-7-21-8-10-23-11-9-21/h2-5,19H,6-11H2,1H3/p+1
InChIKeyDCCOTSMYMCMONF-UHFFFAOYSA-O
MW329.38 g/mol
LogP0.55
Rot. Bonds6

About 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile

2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 7587606) has the molecular formula C17H21N4O3+ and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID7587606
Molecular FormulaC17H21N4O3+
Molecular Weight329.38 g/mol
Exact Mass329.16
IUPAC Name2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccccc1-c1nc(C#N)c(NCC[NH+]2CCOCC2)o1
InChIInChI=1S/C17H20N4O3/c1-22-15-5-3-2-4-13(15)16-20-14(12-18)17(24-16)19-6-7-21-8-10-23-11-9-21/h2-5,19H,6-11H2,1H3/p+1
InChIKeyDCCOTSMYMCMONF-UHFFFAOYSA-O
XLogP0.55
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-cyano-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]amino]propyl-diethylazanium
CID 2014794
5-(2-morpholin-4-ium-4-ylethylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2003052
2-phenyl-5-(2-piperidin-1-ium-1-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 5152099
2-(2-chlorophenyl)-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 2192066
2-(2-fluorophenyl)-5-(2-morpholin-4-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 892575
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 7393869
2-(2-methylphenyl)-5-[[(2R)-2-morpholin-4-ylpropyl]amino]-1,3-oxazole-4-carbonitrile
CID 95738521
2-(2-methoxyphenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822634
5-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 942043
2-(2-methoxyphenyl)-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828377
2-(3-methoxyphenyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 73254074
5-[3-(dimethylamino)propylamino]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200309

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile (CID 7587606) is 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile is COc1ccccc1-c1nc(C#N)c(NCC[NH+]2CCOCC2)o1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is DCCOTSMYMCMONF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O3/c1-22-15-5-3-2-4-13(15)16-20-14(12-18)17(24-16)19-6-7-21-8-10-23-11-9-21/h2-5,19H,6-11H2,1H3/p+1.
What are the key properties of 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile?
2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-(2-morpholin-4-ium-4-ylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 7587606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).