3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

C14H15ClN2O3 — CID 146134926

IUPAC3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(N(C)Cc2noc(C)c2C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClN2O3/c1-8-4-5-10(6-11(8)15)17(3)7-12-13(14(18)19)9(2)20-16-12/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyLPIVPGWDXOXNMR-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.28
Rot. Bonds4

About 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 146134926) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID146134926
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1ccc(N(C)Cc2noc(C)c2C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClN2O3/c1-8-4-5-10(6-11(8)15)17(3)7-12-13(14(18)19)9(2)20-16-12/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyLPIVPGWDXOXNMR-UHFFFAOYSA-N
XLogP3.28
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (CID 146134926) is 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1ccc(N(C)Cc2noc(C)c2C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is LPIVPGWDXOXNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-8-4-5-10(6-11(8)15)17(3)7-12-13(14(18)19)9(2)20-16-12/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 294.74 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-N,4-dimethylanilino)methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 146134926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).