2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione

C39H44N2O6 — CID 158864367

IUPAC2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione
SMILESCCC(C(=O)c1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3.C16H16O3/c1-4-23(24(2)3,21(26)18-8-6-5-7-9-18)22(27)19-10-12-20(13-11-19)25-14-16-28-17-15-25;1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h5-13H,4,14-17H2,1-3H3;3-12H,1-2H3
InChIKeyJBAVAOJAXINJMO-UHFFFAOYSA-N
MW636.79 g/mol
LogP6.31
Rot. Bonds12

About 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione

2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione (PubChem CID 158864367) has the molecular formula C39H44N2O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione
PubChem CID158864367
Molecular FormulaC39H44N2O6
Molecular Weight636.79 g/mol
Exact Mass636.32
IUPAC Name2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione
SMILESCCC(C(=O)c1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3.C16H16O3/c1-4-23(24(2)3,21(26)18-8-6-5-7-9-18)22(27)19-10-12-20(13-11-19)25-14-16-28-17-15-25;1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h5-13H,4,14-17H2,1-3H3;3-12H,1-2H3
InChIKeyJBAVAOJAXINJMO-UHFFFAOYSA-N
XLogP6.31
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-[dimethyl(trimethylsilyl)silyl]oxy-1-(4-morpholin-4-ylphenyl)butan-1-one
CID 164713973
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2-(dimethylamino)-1-[4-[(4-morpholin-4-ylphenyl)methyl]phenyl]-2,5-diphenylpentan-1-one
CID 174755377
[(2S)-2-benzyl-1-(4-morpholin-4-ylphenyl)-1-oxobutan-2-yl]-dimethylazanium
CID 6966491
2-(dimethylamino)-2-[(2-morpholin-4-ylphenyl)methyl]-1-phenylbutan-1-one
CID 174589642
2,2-dimethoxy-1,2-diphenylethanone;(1-hydroxycyclohexyl)-phenylmethanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 159727407
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 175047147
2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 142633495
2-methyl-1-(4-methylsulfanylphenyl)-2-(4-morpholin-4-ylphenyl)butan-1-one
CID 161153433
2,2-bis(methylamino)-1-(4-morpholin-4-ylphenyl)-4-phenylbutan-1-one
CID 174831575

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione (CID 158864367) is 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione is CCC(C(=O)c1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.COC(OC)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione?
The InChIKey is JBAVAOJAXINJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.C16H16O3/c1-4-23(24(2)3,21(26)18-8-6-5-7-9-18)22(27)19-10-12-20(13-11-19)25-14-16-28-17-15-25;1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h5-13H,4,14-17H2,1-3H3;3-12H,1-2H3.
What are the key properties of 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione?
2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione has a molecular weight of 636.79 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1,2-diphenylethanone;2-(dimethylamino)-2-ethyl-1-(4-morpholin-4-ylphenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 158864367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).