4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one

C13H18N3O3+ — CID 53273979

IUPAC4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccccc1CCNCc1c(=O)o[nH][n+]1C
InChIInChI=1S/C13H17N3O3/c1-16-11(13(17)19-15-16)9-14-8-7-10-5-3-4-6-12(10)18-2/h3-6,14H,7-9H2,1-2H3/p+1
InChIKeyOGVGIQIPTWTVLW-UHFFFAOYSA-O
MW264.31 g/mol
LogP0.13
Rot. Bonds6

About 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one

4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53273979) has the molecular formula C13H18N3O3+ and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53273979
Molecular FormulaC13H18N3O3+
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccccc1CCNCc1c(=O)o[nH][n+]1C
InChIInChI=1S/C13H17N3O3/c1-16-11(13(17)19-15-16)9-14-8-7-10-5-3-4-6-12(10)18-2/h3-6,14H,7-9H2,1-2H3/p+1
InChIKeyOGVGIQIPTWTVLW-UHFFFAOYSA-O
XLogP0.13
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274135
2-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 17206586
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 53274478
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
N-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)ethanamine
CID 82682280
2-(2-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 19619324
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683
N-[(4-chlorothiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 107165782
N-[4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]acetamide
CID 47009079
3-methoxy-N-[2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 106261296

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53273979) is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one is COc1ccccc1CCNCc1c(=O)o[nH][n+]1C.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is OGVGIQIPTWTVLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O3/c1-16-11(13(17)19-15-16)9-14-8-7-10-5-3-4-6-12(10)18-2/h3-6,14H,7-9H2,1-2H3/p+1.
What are the key properties of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 264.31 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53273979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).