2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid

C15H18N2O5 — CID 167909725

IUPAC2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccc(C(C)Nc2nc(C(=O)O)co2)c(C)c1OC
InChIInChI=1S/C15H18N2O5/c1-8-10(5-6-12(20-3)13(8)21-4)9(2)16-15-17-11(7-22-15)14(18)19/h5-7,9H,1-4H3,(H,16,17)(H,18,19)
InChIKeyNTIBJSZULFXPGC-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.87
Rot. Bonds6

About 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid

2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid (PubChem CID 167909725) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid
PubChem CID167909725
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccc(C(C)Nc2nc(C(=O)O)co2)c(C)c1OC
InChIInChI=1S/C15H18N2O5/c1-8-10(5-6-12(20-3)13(8)21-4)9(2)16-15-17-11(7-22-15)14(18)19/h5-7,9H,1-4H3,(H,16,17)(H,18,19)
InChIKeyNTIBJSZULFXPGC-UHFFFAOYSA-N
XLogP2.87
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3,4-dimethoxy-2-methylphenyl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 166299740
2-(4-methoxy-2,3-dimethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82479704
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 114982862
6-[1-(2-methoxy-5-methylphenyl)ethylamino]pyridine-2-carboxylic acid
CID 122052773
3-cyclopropyl-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117415167
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
1-(3,4-dimethoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 117323942
N-[1-(3,4-dimethoxy-2-methylphenyl)ethyl]oxolane-3-sulfonamide
CID 167940502
2-(2,4,5-trimethoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 62234680
2-[(2-chloro-3,4-dimethoxyphenyl)-hydroxymethyl]furan-3-carboxylic acid
CID 107432216
2-(2-methoxy-4,6-dimethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82479713

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid (CID 167909725) is 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid is COc1ccc(C(C)Nc2nc(C(=O)O)co2)c(C)c1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid?
The InChIKey is NTIBJSZULFXPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-8-10(5-6-12(20-3)13(8)21-4)9(2)16-15-17-11(7-22-15)14(18)19/h5-7,9H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid?
2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxy-2-methylphenyl)ethylamino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 167909725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).