1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one

C201H319F2N11O28 — CID 159650054

IUPAC1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
SMILESC=C(C)N1CCC(C(=O)C(C)C)CC1.CC(=O)C1CCC(C(=O)C(C)C)CC1.CC(=O)N1CCC(C(=O)C(C)(C)C)CC1.CC(=O)N1CCN(C(=O)C(C)C)CC1.CC(=O)c1ccc(CC(=O)C(C)C)cc1.CC(C)(C)C(=O)Cc1ccc(C#N)cc1.CC(C)(C)C(=O)N1CCC(O)(C(C)(F)F)CC1.CC(C)(C)C(=O)Nc1ccncc1.CC(C)(C)NC(=O)C(C)(C)C.CC(C)C(=O)C1CCCCC1.CC(C)C(=O)CC1CCOCC1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)Cc1ccncc1.CC(C)C(=O)OCc1ccccc1.CC(C)C(=O)c1ccccc1.CCC(=O)C(C)(C)C.CCC(=O)C(C)C.CCNC(=O)C(C)(C)C.COC(=O)C(C)C
InChIInChI=1S/C13H15NO.C13H16O2.C12H21F2NO2.C12H21NO2.C12H21NO.C12H20O2.C11H14O2.2C11H14O.C10H18N2O2.C10H14N2O.C10H13NO.C10H18O2.C10H18O.C10H12O.C9H19NO.C7H15NO.C7H14O.C6H12O.C5H10O2/c1-13(2,3)12(15)8-10-4-6-11(9-14)7-5-10;1-9(2)13(15)8-11-4-6-12(7-5-11)10(3)14;1-10(2,3)9(16)15-7-5-12(17,6-8-15)11(4,13)14;1-9(14)13-7-5-10(6-8-13)11(15)12(2,3)4;1-9(2)12(14)11-5-7-13(8-6-11)10(3)4;1-8(2)12(14)11-6-4-10(5-7-11)9(3)13;1-9(2)11(12)13-8-10-6-4-3-5-7-10;2*1-9(2)11(12)8-10-6-4-3-5-7-10;1-8(2)10(14)12-6-4-11(5-7-12)9(3)13;1-10(2,3)9(13)12-8-4-6-11-7-5-8;1-8(2)10(12)7-9-3-5-11-6-4-9;1-8(2)10(11)7-9-3-5-12-6-4-9;2*1-8(2)10(11)9-6-4-3-5-7-9;1-8(2,3)7(11)10-9(4,5)6;1-5-8-6(9)7(2,3)4;1-5-6(8)7(2,3)4;1-4-6(7)5(2)3;1-4(2)5(6)7-3/h4-7H,8H2,1-3H3;4-7,9H,8H2,1-3H3;17H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9,11H,3,5-8H2,1-2,4H3;8,10-11H,4-7H2,1-3H3;3-7,9H,8H2,1-2H3;2*3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;4-7H,1-3H3,(H,11,12,13);3-6,8H,7H2,1-2H3;8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;1-6H3,(H,10,11);5H2,1-4H3,(H,8,9);5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3
InChIKeyMRLGJLMGRUOMBR-UHFFFAOYSA-N
MW3375.81 g/mol
LogP40.79
Rot. Bonds40

About 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one

1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one (PubChem CID 159650054) has the molecular formula C201H319F2N11O28 and a molecular weight of 3375.81 g/mol. Its IUPAC name is 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
PubChem CID159650054
Molecular FormulaC201H319F2N11O28
Molecular Weight3375.81 g/mol
Exact Mass3373.38
IUPAC Name1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
SMILESC=C(C)N1CCC(C(=O)C(C)C)CC1.CC(=O)C1CCC(C(=O)C(C)C)CC1.CC(=O)N1CCC(C(=O)C(C)(C)C)CC1.CC(=O)N1CCN(C(=O)C(C)C)CC1.CC(=O)c1ccc(CC(=O)C(C)C)cc1.CC(C)(C)C(=O)Cc1ccc(C#N)cc1.CC(C)(C)C(=O)N1CCC(O)(C(C)(F)F)CC1.CC(C)(C)C(=O)Nc1ccncc1.CC(C)(C)NC(=O)C(C)(C)C.CC(C)C(=O)C1CCCCC1.CC(C)C(=O)CC1CCOCC1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)Cc1ccncc1.CC(C)C(=O)OCc1ccccc1.CC(C)C(=O)c1ccccc1.CCC(=O)C(C)(C)C.CCC(=O)C(C)C.CCNC(=O)C(C)(C)C.COC(=O)C(C)C
InChIInChI=1S/C13H15NO.C13H16O2.C12H21F2NO2.C12H21NO2.C12H21NO.C12H20O2.C11H14O2.2C11H14O.C10H18N2O2.C10H14N2O.C10H13NO.C10H18O2.C10H18O.C10H12O.C9H19NO.C7H15NO.C7H14O.C6H12O.C5H10O2/c1-13(2,3)12(15)8-10-4-6-11(9-14)7-5-10;1-9(2)13(15)8-11-4-6-12(7-5-11)10(3)14;1-10(2,3)9(16)15-7-5-12(17,6-8-15)11(4,13)14;1-9(14)13-7-5-10(6-8-13)11(15)12(2,3)4;1-9(2)12(14)11-5-7-13(8-6-11)10(3)4;1-8(2)12(14)11-6-4-10(5-7-11)9(3)13;1-9(2)11(12)13-8-10-6-4-3-5-7-10;2*1-9(2)11(12)8-10-6-4-3-5-7-10;1-8(2)10(14)12-6-4-11(5-7-12)9(3)13;1-10(2,3)9(13)12-8-4-6-11-7-5-8;1-8(2)10(12)7-9-3-5-11-6-4-9;1-8(2)10(11)7-9-3-5-12-6-4-9;2*1-8(2)10(11)9-6-4-3-5-7-9;1-8(2,3)7(11)10-9(4,5)6;1-5-8-6(9)7(2,3)4;1-5-6(8)7(2,3)4;1-4-6(7)5(2)3;1-4(2)5(6)7-3/h4-7H,8H2,1-3H3;4-7,9H,8H2,1-3H3;17H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9,11H,3,5-8H2,1-2,4H3;8,10-11H,4-7H2,1-3H3;3-7,9H,8H2,1-2H3;2*3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;4-7H,1-3H3,(H,11,12,13);3-6,8H,7H2,1-2H3;8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;1-6H3,(H,10,11);5H2,1-4H3,(H,8,9);5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3
InChIKeyMRLGJLMGRUOMBR-UHFFFAOYSA-N
XLogP40.79
TPSA559.46 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003375.81
LogP ≤ 540.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2-methylpropanamide;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;3,3-dimethyl-1-(4-methylphenyl)butan-2-one;2,2-dimethyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2-methylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methyl-1-(oxan-4-yl)propan-1-one;bis(2-methylpentan-3-one);bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;4-(2-methylpropanoyl)cyclohexane-1-carboxylic acid;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
CID 159130306
Methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid
CID 165033566
N-(4-cyanophenyl)-2-methylpropanamide;ethyl 4-[2-oxo-2-(propan-2-ylamino)ethyl]benzoate;4-ethyl-N-propan-2-ylbenzamide;N-[(4-fluorophenyl)methyl]-2-methylpropanamide;2-(3-hydroxypyrrolidin-1-yl)-N-propan-2-ylacetamide;2-methyl-N-[(5-methyl-2-pyridinyl)methyl]propanamide;2-methyl-N-[(6-methyl-2-pyridinyl)methyl]propanamide;2-(5-methyl-2-pyridinyl)-N-propan-2-ylacetamide;2-morpholin-4-yl-N-propan-2-ylacetamide;2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide;N-propan-2-ylbenzamide;N-propan-2-ylcyclopropanecarboxamide
CID 157897737
benzyl pyridine-3-carboxylate;butyl pyridine-3-carboxylate;bis(carbon dioxide);4-ethenylpyridine;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;hexyl pyridine-3-carboxylate;4-isocyanopyridine;methyl 3-pyridin-3-ylpropanoate;phenyl(pyridin-3-yl)methanone;pyridine;N-pyridin-4-ylformamide;3-pyridin-3-ylpropan-1-ol
CID 158379694

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one (CID 159650054) is 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one is C=C(C)N1CCC(C(=O)C(C)C)CC1.CC(=O)C1CCC(C(=O)C(C)C)CC1.CC(=O)N1CCC(C(=O)C(C)(C)C)CC1.CC(=O)N1CCN(C(=O)C(C)C)CC1.CC(=O)c1ccc(CC(=O)C(C)C)cc1.CC(C)(C)C(=O)Cc1ccc(C#N)cc1.CC(C)(C)C(=O)N1CCC(O)(C(C)(F)F)CC1.CC(C)(C)C(=O)Nc1ccncc1.CC(C)(C)NC(=O)C(C)(C)C.CC(C)C(=O)C1CCCCC1.CC(C)C(=O)CC1CCOCC1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)Cc1ccncc1.CC(C)C(=O)OCc1ccccc1.CC(C)C(=O)c1ccccc1.CCC(=O)C(C)(C)C.CCC(=O)C(C)C.CCNC(=O)C(C)(C)C.COC(=O)C(C)C.
What is the InChIKey of 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one?
The InChIKey is MRLGJLMGRUOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C13H16O2.C12H21F2NO2.C12H21NO2.C12H21NO.C12H20O2.C11H14O2.2C11H14O.C10H18N2O2.C10H14N2O.C10H13NO.C10H18O2.C10H18O.C10H12O.C9H19NO.C7H15NO.C7H14O.C6H12O.C5H10O2/c1-13(2,3)12(15)8-10-4-6-11(9-14)7-5-10;1-9(2)13(15)8-11-4-6-12(7-5-11)10(3)14;1-10(2,3)9(16)15-7-5-12(17,6-8-15)11(4,13)14;1-9(14)13-7-5-10(6-8-13)11(15)12(2,3)4;1-9(2)12(14)11-5-7-13(8-6-11)10(3)4;1-8(2)12(14)11-6-4-10(5-7-11)9(3)13;1-9(2)11(12)13-8-10-6-4-3-5-7-10;2*1-9(2)11(12)8-10-6-4-3-5-7-10;1-8(2)10(14)12-6-4-11(5-7-12)9(3)13;1-10(2,3)9(13)12-8-4-6-11-7-5-8;1-8(2)10(12)7-9-3-5-11-6-4-9;1-8(2)10(11)7-9-3-5-12-6-4-9;2*1-8(2)10(11)9-6-4-3-5-7-9;1-8(2,3)7(11)10-9(4,5)6;1-5-8-6(9)7(2,3)4;1-5-6(8)7(2,3)4;1-4-6(7)5(2)3;1-4(2)5(6)7-3/h4-7H,8H2,1-3H3;4-7,9H,8H2,1-3H3;17H,5-8H2,1-4H3;10H,5-8H2,1-4H3;9,11H,3,5-8H2,1-2,4H3;8,10-11H,4-7H2,1-3H3;3-7,9H,8H2,1-2H3;2*3-7,9H,8H2,1-2H3;8H,4-7H2,1-3H3;4-7H,1-3H3,(H,11,12,13);3-6,8H,7H2,1-2H3;8-9H,3-7H2,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;1-6H3,(H,10,11);5H2,1-4H3,(H,8,9);5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one?
1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one has a molecular weight of 3375.81 g/mol, XLogP of 40.79, 40 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 159650054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).