N-[(1S)-2-cyclohexyl-1-pyridin-2-yl-ethyl]-5-methyl-1,3-benzoxazol-2-amine hydrate

Systemtic Name: N-[(1S)-2-cyclohexyl-1-pyridin-2-yl-ethyl]-5-methyl-1,3-benzoxazol-2-amine hydrate Openeye Name: N-[(1S)-2-cyclohexyl-1-(2-pyridyl)ethyl]-5-methyl-1,3-benzoxazol-2-amine hydrate CAS Name: N-[(1S)-2-cyclohexyl-1-(2-pyridinyl)ethyl]-5-methyl-1,3-benzoxazol-2-amine hydrate IUPAC Name: N-[(1S)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine hydrate Traditional Name: [(1S)-2-cyclohexyl-1-(2-pyridyl)ethyl]-(5-methyl-1,3-benzoxazol-2-yl)amine hydrate Formula: C21H27N3O2 MolecularWeight: 353.45798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=N2)NC(CC3CCCCC3)C4=CC=CC=N4.O

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=N2)N[C@@H](CC3CCCCC3)C4=CC=CC=N4.O

InChI

InChI=1S/C21H25N3O.H2O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16;/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24);1H2/t18-;/m0./s1