3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C17H23N3O4 — CID 135117861

IUPAC3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(NCC(C)CN(C)C)c2C(=O)O)cc1
InChIInChI=1S/C17H23N3O4/c1-11(10-20(2)3)9-18-16-14(17(21)22)15(24-19-16)12-5-7-13(23-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyAAOXCRSFCXTGNA-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.66
Rot. Bonds8

About 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 135117861) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID135117861
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(NCC(C)CN(C)C)c2C(=O)O)cc1
InChIInChI=1S/C17H23N3O4/c1-11(10-20(2)3)9-18-16-14(17(21)22)15(24-19-16)12-5-7-13(23-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyAAOXCRSFCXTGNA-UHFFFAOYSA-N
XLogP2.66
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 154916482
5-(4-methoxyphenyl)-3-(morpholin-2-ylmethylamino)-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916034
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163313532
5-(4-methoxyphenyl)-3-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]-1,2-oxazole-4-carboxylic acid
CID 163317140
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 166621272
4-amino-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 82389839

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 135117861) is 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(NCC(C)CN(C)C)c2C(=O)O)cc1.
What is the InChIKey of 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is AAOXCRSFCXTGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(10-20(2)3)9-18-16-14(17(21)22)15(24-19-16)12-5-7-13(23-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,21,22).
What are the key properties of 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135117861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).