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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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).