4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C13H17N3O4 — CID 53275522

IUPAC4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOCCNCc1c([O-])on[n+]1-c1ccc(OC)cc1
InChIInChI=1S/C13H17N3O4/c1-18-8-7-14-9-12-13(17)20-15-16(12)10-3-5-11(19-2)6-4-10/h3-6,14H,7-9H2,1-2H3
InChIKeyMZWUECXDASCOEH-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.23
Rot. Bonds7

About 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53275522) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53275522
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOCCNCc1c([O-])on[n+]1-c1ccc(OC)cc1
InChIInChI=1S/C13H17N3O4/c1-18-8-7-14-9-12-13(17)20-15-16(12)10-3-5-11(19-2)6-4-10/h3-6,14H,7-9H2,1-2H3
InChIKeyMZWUECXDASCOEH-UHFFFAOYSA-N
XLogP-0.23
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-[[2-(4-methoxyphenyl)ethylamino]methyl]oxadiazol-3-ium-5-olate
CID 53274444
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 53274478
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313
2-methoxy-N-[(5-methoxy-2-pyridinyl)methyl]ethanamine
CID 79794826
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53277672
2-methoxy-N-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543228
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720459
5-[(2-methoxyethylamino)methyl]-N-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 62753080
4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293483

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53275522) is 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COCCNCc1c([O-])on[n+]1-c1ccc(OC)cc1.
What is the InChIKey of 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is MZWUECXDASCOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-18-8-7-14-9-12-13(17)20-15-16(12)10-3-5-11(19-2)6-4-10/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 279.30 g/mol, XLogP of -0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53275522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).