3-chloranylaniline; 2-(3-oxidanylidenehexan-2-yl)-3-(phenylmethyl)quinazolin-4-one

Systemtic Name: 3-chloranylaniline; 2-(3-oxidanylidenehexan-2-yl)-3-(phenylmethyl)quinazolin-4-one Openeye Name: 3-benzyl-2-(1-methyl-2-oxo-pentyl)quinazolin-4-one; 3-chloroaniline CAS Name: 3-chloroaniline; 2-(3-oxohexan-2-yl)-3-(phenylmethyl)-4-quinazolinone IUPAC Name: 3-benzyl-2-(3-oxohexan-2-yl)quinazolin-4-one; 3-chloroaniline Traditional Name: 3-benzyl-2-(2-keto-1-methyl-pentyl)quinazolin-4-one; (3-chlorophenyl)amine Formula: C27H28ClN3O2 MolecularWeight: 461.98312

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C(C)C1=NC2=CC=CC=C2C(=O)N1CC3=CC=CC=C3.C1=CC(=CC(=C1)Cl)N

Isomeric SMILES

CCCC(=O)C(C)C1=NC2=CC=CC=C2C(=O)N1CC3=CC=CC=C3.C1=CC(=CC(=C1)Cl)N

InChI

InChI=1S/C21H22N2O2.C6H6ClN/c1-3-9-19(24)15(2)20-22-18-13-8-7-12-17(18)21(25)23(20)14-16-10-5-4-6-11-16;7-5-2-1-3-6(8)4-5/h4-8,10-13,15H,3,9,14H2,1-2H3;1-4H,8H2