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

C19H21N3O3 — CID 53274478

IUPAC4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccccc1CCNCc1c([O-])on[n+]1-c1ccc(C)cc1
InChIInChI=1S/C19H21N3O3/c1-14-7-9-16(10-8-14)22-17(19(23)25-21-22)13-20-12-11-15-5-3-4-6-18(15)24-2/h3-10,20H,11-13H2,1-2H3
InChIKeyZLTFEMYNVQLDMF-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.67
Rot. Bonds7

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

4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53274478) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID53274478
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccccc1CCNCc1c([O-])on[n+]1-c1ccc(C)cc1
InChIInChI=1S/C19H21N3O3/c1-14-7-9-16(10-8-14)22-17(19(23)25-21-22)13-20-12-11-15-5-3-4-6-18(15)24-2/h3-10,20H,11-13H2,1-2H3
InChIKeyZLTFEMYNVQLDMF-UHFFFAOYSA-N
XLogP1.67
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275522
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53273979
2-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 17206586
N-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)ethanamine
CID 82682280
2-(2-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 19619324
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683
N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 44995797
3-methoxy-N-[2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 106261296
3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
CID 115225180
N-[2-(2-methoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019924
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 53274478) is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is COc1ccccc1CCNCc1c([O-])on[n+]1-c1ccc(C)cc1.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is ZLTFEMYNVQLDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-7-9-16(10-8-14)22-17(19(23)25-21-22)13-20-12-11-15-5-3-4-6-18(15)24-2/h3-10,20H,11-13H2,1-2H3.
What are the key properties of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 339.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53274478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).