2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one

C39H53N3O4S — CID 175491521

About 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one

2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (PubChem CID 175491521) has the molecular formula C39H53N3O4S and a molecular weight of 659.94 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
• PubChem CID: 175491521
• Molecular Formula: C39H53N3O4S
• Molecular Weight: 659.94 g/mol
• Exact Mass: 659.38
• IUPAC Name: 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
• SMILES: CCC(Cc1ccc(C)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
• InChI: InChI=1S/C24H32N2O2.C15H21NO2S/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h6-13H,5,14-18H2,1-4H3;4-7H,8-11H2,1-3H3
• InChIKey: BIDADPCANQOLFY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 62.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.94
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The IUPAC name of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one (CID 175491521) is 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one.

What is the SMILES notation for 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The canonical SMILES for 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is CCC(Cc1ccc(C)cc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.

What is the InChIKey of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

The InChIKey is BIDADPCANQOLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2.C15H21NO2S/c1-5-24(25(3)4,18-20-8-6-19(2)7-9-20)23(27)21-10-12-22(13-11-21)26-14-16-28-17-15-26;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h6-13H,5,14-18H2,1-4H3;4-7H,8-11H2,1-3H3.

What are the key properties of 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one?

2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one has a molecular weight of 659.94 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 175491521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).