Molecule ID: 16046248

IUPAC Name: N-(4-chloroanilino)-N'-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidamide

Description: The molecule is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of monochlorobenzenes and an imidohydrazide.

SMILES: CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][=N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C18H19Cl2N3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)

Molecular Properties:
- Polar Surface Area: 53.5 Ų
- LogP: 6.3