3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate

C17H20N4O5 — CID 53289516

IUPAC3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(NC(=O)CC2OCCN(Cc3c([O-])on[n+]3C)C2=O)cc1
InChIInChI=1S/C17H20N4O5/c1-11-3-5-12(6-4-11)18-15(22)9-14-16(23)21(7-8-25-14)10-13-17(24)26-19-20(13)2/h3-6,14H,7-10H2,1-2H3,(H-,18,19,22,24)
InChIKeyRSGOUXFVTZECFP-UHFFFAOYSA-N
MW360.37 g/mol
LogP-0.36
Rot. Bonds5

About 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate

3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53289516) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
PubChem CID53289516
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(NC(=O)CC2OCCN(Cc3c([O-])on[n+]3C)C2=O)cc1
InChIInChI=1S/C17H20N4O5/c1-11-3-5-12(6-4-11)18-15(22)9-14-16(23)21(7-8-25-14)10-13-17(24)26-19-20(13)2/h3-6,14H,7-10H2,1-2H3,(H-,18,19,22,24)
InChIKeyRSGOUXFVTZECFP-UHFFFAOYSA-N
XLogP-0.36
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(4-carbamoylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296277
4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296229
3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
CID 53296331
methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
CID 53277602
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53290018
3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
CID 53296871
N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide
CID 53297196
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53277584
2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide
CID 78582552
2-(4-benzyl-3-oxomorpholin-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4231893
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057
4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296034

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate (CID 53289516) is 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate is Cc1ccc(NC(=O)CC2OCCN(Cc3c([O-])on[n+]3C)C2=O)cc1.
What is the InChIKey of 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
The InChIKey is RSGOUXFVTZECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-11-3-5-12(6-4-11)18-15(22)9-14-16(23)21(7-8-25-14)10-13-17(24)26-19-20(13)2/h3-6,14H,7-10H2,1-2H3,(H-,18,19,22,24).
What are the key properties of 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?
3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 360.37 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).