2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone

C49H65N2O9P — CID 158412646

About 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone

2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 158412646) has the molecular formula C49H65N2O9P and a molecular weight of 857.04 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
• PubChem CID: 158412646
• Molecular Formula: C49H65N2O9P
• Molecular Weight: 857.04 g/mol
• Exact Mass: 856.44
• IUPAC Name: 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
• SMILES: CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.COc1cccc(OC)c1C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H35O7P.C23H30N2O2/c1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8;1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h9-14,17H,15-16H2,1-8H3;5-13H,4,14-18H2,1-3H3
• InChIKey: GZMQQQAGKMMKHJ-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 120.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.04
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?

The IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone (CID 158412646) is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone.

What is the SMILES notation for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?

The canonical SMILES for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone is CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.COc1cccc(OC)c1C(=O)P(=O)(CC(C)CC(C)(C)C)C(=O)c1c(OC)cccc1OC.

What is the InChIKey of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?

The InChIKey is GZMQQQAGKMMKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O7P.C23H30N2O2/c1-17(15-26(2,3)4)16-34(29,24(27)22-18(30-5)11-9-12-19(22)31-6)25(28)23-20(32-7)13-10-14-21(23)33-8;1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h9-14,17H,15-16H2,1-8H3;5-13H,4,14-18H2,1-3H3.

What are the key properties of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone?

2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 857.04 g/mol, XLogP of 9.80, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 158412646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).