5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid

C15H18ClN3O3 — CID 163317800

IUPAC5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCN(C)CCN(C)c1noc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C15H18ClN3O3/c1-18(2)8-9-19(3)14-12(15(20)21)13(22-17-14)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyOPFQFMHTAZQBGJ-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.69
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 163317800) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID163317800
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCN(C)CCN(C)c1noc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C15H18ClN3O3/c1-18(2)8-9-19(3)14-12(15(20)21)13(22-17-14)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyOPFQFMHTAZQBGJ-UHFFFAOYSA-N
XLogP2.69
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid (CID 163317800) is 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid is CN(C)CCN(C)c1noc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is OPFQFMHTAZQBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-18(2)8-9-19(3)14-12(15(20)21)13(22-17-14)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).