2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C153H155I2N3O17S3 — CID 162085577

IUPAC2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC(C)C.CC12CCC(C(=O)C1=O)C2(C)C.CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCCCOc1ccc2cc3cc(I)c(=O)c(I)c-3oc2c1.CCc1cccc2c1C(=O)c1ccccc1C2=O.COC(OC)(C(=O)c1ccccc1)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C23H30N2O2.C20H16OS.C19H14O.C17H14I2O3.C16H16O3.C16H12O2.C15H21NO2S.C13H8OS.C10H14O2.C4H10/c1-4-23(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;1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16;20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-2-3-6-21-12-5-4-10-7-11-8-13(18)16(20)15(19)17(11)22-14(10)9-12;1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-2-10-6-5-9-13-14(10)16(18)12-8-4-3-7-11(12)15(13)17;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-4(2)3/h5-13H,4,14-18H2,1-3H3;2-14H,1H3;1-14H;4-5,7-9H,2-3,6H2,1H3;3-12H,1-2H3;3-9H,2H2,1H3;4-7H,8-11H2,1-3H3;1-8H;6H,4-5H2,1-3H3;4H,1-3H3
InChIKeyZCXKXYATVWXOFB-UHFFFAOYSA-N
MW2657.94 g/mol
LogP34.31
Rot. Bonds28

About 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 162085577) has the molecular formula C153H155I2N3O17S3 and a molecular weight of 2657.94 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID162085577
Molecular FormulaC153H155I2N3O17S3
Molecular Weight2657.94 g/mol
Exact Mass2655.86
IUPAC Name2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC(C)C.CC12CCC(C(=O)C1=O)C2(C)C.CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCCCOc1ccc2cc3cc(I)c(=O)c(I)c-3oc2c1.CCc1cccc2c1C(=O)c1ccccc1C2=O.COC(OC)(C(=O)c1ccccc1)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C23H30N2O2.C20H16OS.C19H14O.C17H14I2O3.C16H16O3.C16H12O2.C15H21NO2S.C13H8OS.C10H14O2.C4H10/c1-4-23(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;1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16;20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-2-3-6-21-12-5-4-10-7-11-8-13(18)16(20)15(19)17(11)22-14(10)9-12;1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-2-10-6-5-9-13-14(10)16(18)12-8-4-3-7-11(12)15(13)17;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-4(2)3/h5-13H,4,14-18H2,1-3H3;2-14H,1H3;1-14H;4-5,7-9H,2-3,6H2,1H3;3-12H,1-2H3;3-9H,2H2,1H3;4-7H,8-11H2,1-3H3;1-8H;6H,4-5H2,1-3H3;4H,1-3H3
InChIKeyZCXKXYATVWXOFB-UHFFFAOYSA-N
XLogP34.31
TPSA256.78 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002657.94
LogP ≤ 534.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione with MolForge

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Related Compounds

2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2,4-diiodo-6-methylxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-ethyl-2-morpholin-4-yl-1-[4-(sulfanylmethyl)phenyl]butan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 159182264
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
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[2-[2-(dimethylamino)ethoxy]ethoxy-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;[2-(dimethylamino)ethoxy-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;[3-(dimethylamino)propoxy-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 158594644
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;bis(cyclopentane);1-[2-fluoro-3-[2-(2-fluoro-6-methyl-3-pyrrol-1-ylphenyl)propan-2-yl]-4-methylphenyl]pyrrole;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 162286972
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-[9-butyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 54422455
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
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;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate
CID 172980887
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
2,2-diethoxy-1-phenylethanone;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 159791694
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 162085577) is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC(C)C.CC12CCC(C(=O)C1=O)C2(C)C.CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCCCOc1ccc2cc3cc(I)c(=O)c(I)c-3oc2c1.CCc1cccc2c1C(=O)c1ccccc1C2=O.COC(OC)(C(=O)c1ccccc1)c1ccccc1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is ZCXKXYATVWXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.C20H16OS.C19H14O.C17H14I2O3.C16H16O3.C16H12O2.C15H21NO2S.C13H8OS.C10H14O2.C4H10/c1-4-23(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;1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16;20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15;1-2-3-6-21-12-5-4-10-7-11-8-13(18)16(20)15(19)17(11)22-14(10)9-12;1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13;1-2-10-6-5-9-13-14(10)16(18)12-8-4-3-7-11(12)15(13)17;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-9(2)6-4-5-10(9,3)8(12)7(6)11;1-4(2)3/h5-13H,4,14-18H2,1-3H3;2-14H,1H3;1-14H;4-5,7-9H,2-3,6H2,1H3;3-12H,1-2H3;3-9H,2H2,1H3;4-7H,8-11H2,1-3H3;1-8H;6H,4-5H2,1-3H3;4H,1-3H3.
What are the key properties of 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 2657.94 g/mol, XLogP of 34.31, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;6-butoxy-2,4-diiodoxanthen-3-one;2,2-dimethoxy-1,2-diphenylethanone;1-ethylanthracene-9,10-dione;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;[4-(4-methylphenyl)sulfanylphenyl]-phenylmethanone;2-methylpropane;phenyl-(4-phenylphenyl)methanone;thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 162085577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).