3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate

C17H16N4O4 — CID 45243417

IUPAC3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESCc1ccccc1Oc1ncccc1CNC(=O)C[n+]1cc([O-])on1
InChIInChI=1S/C17H16N4O4/c1-12-5-2-3-7-14(12)24-17-13(6-4-8-18-17)9-19-15(22)10-21-11-16(23)25-20-21/h2-8,11H,9-10H2,1H3,(H-,19,20,22,23)
InChIKeyFPMWMOLYBYAANI-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.85
Rot. Bonds6

About 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate

3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate (PubChem CID 45243417) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate
PubChem CID45243417
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate
SMILESCc1ccccc1Oc1ncccc1CNC(=O)C[n+]1cc([O-])on1
InChIInChI=1S/C17H16N4O4/c1-12-5-2-3-7-14(12)24-17-13(6-4-8-18-17)9-19-15(22)10-21-11-16(23)25-20-21/h2-8,11H,9-10H2,1H3,(H-,19,20,22,23)
InChIKeyFPMWMOLYBYAANI-UHFFFAOYSA-N
XLogP0.85
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.85
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

N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 56740696
2-(2H-indazol-3-yl)-N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]acetamide
CID 26392610
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-3-(1H-pyrazol-4-yl)propanamide
CID 42291769
2-(2-ethylimidazol-1-yl)-N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]acetamide
CID 56760557
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]acetamide
CID 56751374
5-methyl-N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-1H-imidazole-2-carboxamide
CID 56746207
2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]acetamide
CID 28809319
2-methyl-N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62296801
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56749217
N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]acetamide
CID 42198309
N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-2-hydroxyacetamide
CID 56751588
N-[[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl]-2-(furan-2-yl)-2-oxoacetamide
CID 56757543

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate (CID 45243417) is 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate is Cc1ccccc1Oc1ncccc1CNC(=O)C[n+]1cc([O-])on1.
What is the InChIKey of 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
The InChIKey is FPMWMOLYBYAANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-12-5-2-3-7-14(12)24-17-13(6-4-8-18-17)9-19-15(22)10-21-11-16(23)25-20-21/h2-8,11H,9-10H2,1H3,(H-,19,20,22,23).
What are the key properties of 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate?
3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate has a molecular weight of 340.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-methylphenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 45243417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).