[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide

C16H21IN3O5- — CID 163594397

IUPAC[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide
SMILESCCOC(=O)CNc1cc(-c2c(C)noc2C)c(OC)cc1[NH2+][O-].[I-]
InChIInChI=1S/C16H21N3O5.HI/c1-5-23-15(20)8-17-12-6-11(14(22-4)7-13(12)18-21)16-9(2)19-24-10(16)3;/h6-7,17H,5,8,18H2,1-4H3;1H/p-1
InChIKeyAPXYKWHVGQPLSB-UHFFFAOYSA-M
MW462.26 g/mol
LogP-1.36
Rot. Bonds7

About [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide

[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide (PubChem CID 163594397) has the molecular formula C16H21IN3O5- and a molecular weight of 462.26 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide
PubChem CID163594397
Molecular FormulaC16H21IN3O5-
Molecular Weight462.26 g/mol
Exact Mass462.05
IUPAC Name[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide
SMILESCCOC(=O)CNc1cc(-c2c(C)noc2C)c(OC)cc1[NH2+][O-].[I-]
InChIInChI=1S/C16H21N3O5.HI/c1-5-23-15(20)8-17-12-6-11(14(22-4)7-13(12)18-21)16-9(2)19-24-10(16)3;/h6-7,17H,5,8,18H2,1-4H3;1H/p-1
InChIKeyAPXYKWHVGQPLSB-UHFFFAOYSA-M
XLogP-1.36
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,5-dimethoxyanilino)acetate
CID 28576005
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
ethyl 2-(2,4,5-trimethylanilino)acetate
CID 115257207
ethyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-2-oxo-1H-[1,3]oxazolo[5,4-c]quinoline-4-carboxylate
CID 140700753
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-N-pentan-3-ylaniline
CID 57465589
ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]acetate
CID 60812133
2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid
CID 70661965
ethyl 2-[(2-amino-6-methoxy-5-methyl-3-pyridinyl)amino]acetate
CID 139502832
4-(benzylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxamide
CID 70691698
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile
CID 145384653
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-[[(2R)-1-methoxypropan-2-yl]amino]quinoline-3-carboxylic acid
CID 90222565
6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158702341

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide?
The IUPAC name of [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide (CID 163594397) is [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide.
What is the SMILES notation for [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide?
The canonical SMILES for [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide is CCOC(=O)CNc1cc(-c2c(C)noc2C)c(OC)cc1[NH2+][O-].[I-].
What is the InChIKey of [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide?
The InChIKey is APXYKWHVGQPLSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N3O5.HI/c1-5-23-15(20)8-17-12-6-11(14(22-4)7-13(12)18-21)16-9(2)19-24-10(16)3;/h6-7,17H,5,8,18H2,1-4H3;1H/p-1.
What are the key properties of [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide?
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide has a molecular weight of 462.26 g/mol, XLogP of -1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2-ethoxy-2-oxoethyl)amino]-5-methoxyphenyl]-oxidoazanium iodide is sourced from PubChem (CID 163594397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).