3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide

C237H343F3N22O23 — CID 158407363

IUPAC3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide
SMILESC=C(C)c1ccc(C(C)C)cc1.CC(C)/C=C/C(=O)N(C)C.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCOCC1.CC(C)C1=CCC2(CC1)OCCO2.CC(C)C1=CCN(C(=O)CO)C1.CC(C)C1=CCN(C2COC2)C1.CC(C)Cc1cccc(N2CCOCC2)c1.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(-n2cccn2)cc1.CC(C)c1ccc(C(=O)C(F)(F)F)cc1.CC(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)c1ccc(C(=O)NC2COC2)cc1.CC(C)c1ccc(Cn2ccnc2)cc1.CC(C)c1ccc(N2CC(O)C2)c(C#N)c1.CC(C)c1cccc(Cn2ccnc2)c1.CC(C)c1ccnc(OC(C)(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1N1CCOCC1.Cc1cc(N2CCOCC2)ccc1C(C)C.Cc1noc(C)c1C(C)C
InChIInChI=1S/C14H21NO2.C14H21NO.C14H19NO.C14H21NO.C13H16N2O.2C13H16N2.C13H17NO2.C12H14N2.C12H19NO.C12H16.C11H11F3O.C11H18O2.C11H14O2.C10H17NO.C9H18N2O.C9H15NO2.C8H15NO2.C8H13NO.C8H11NO.C8H15NO/c1-11(2)12-4-5-13(14(10-12)16-3)15-6-8-17-9-7-15;1-11(2)14-5-4-13(10-12(14)3)15-6-8-16-9-7-15;1-11(2)12-5-7-13(8-6-12)14(16)15-9-3-4-10-15;1-12(2)10-13-4-3-5-14(11-13)15-6-8-16-9-7-15;1-9(2)10-3-4-13(11(5-10)6-14)15-7-12(16)8-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-11(2)13-5-3-4-12(8-13)9-15-7-6-14-10-15;1-9(2)10-3-5-11(6-4-10)13(15)14-12-7-16-8-12;1-10(2)11-4-6-12(7-5-11)14-9-3-8-13-14;1-9(2)10-6-7-13-11(8-10)14-12(3,4)5;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)8-3-5-9(6-4-8)10(15)11(12,13)14;1-9(2)10-3-5-11(6-4-10)12-7-8-13-11;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-3-4-11(5-9)10-6-12-7-10;1-8(2)9(12)11-6-4-10(3)5-7-11;1-7(2)8-3-4-10(5-8)9(12)6-11;1-7(2)8(10)9-3-5-11-6-4-9;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(10)9(3)4/h4-5,10-11H,6-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;3-5,11-12H,6-10H2,1-2H3;3-5,9,12,16H,7-8H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-10H,1-2H3;6-9H,1-5H3;5-8,10H,1H2,2-4H3;3-7H,1-2H3;3,9H,4-8H2,1-2H3;4-8H,1-3H3;3,8,10H,4-7H2,1-2H3;8H,4-7H2,1-3H3;3,7,11H,4-6H2,1-2H3;7H,3-6H2,1-2H3;5H,1-4H3;3-6H,1-2H3,(H,9,10);5-7H,1-4H3/b;;;;;;;;;;;;;;;;;;;;6-5+
InChIKeyGYWDMSZVFYCKQZ-RTTYHQDESA-N
MW3925.48 g/mol
LogP47.96
Rot. Bonds42

About 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide

3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide (PubChem CID 158407363) has the molecular formula C237H343F3N22O23 and a molecular weight of 3925.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide.

Molecular Properties

Compound Name3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide
PubChem CID158407363
Molecular FormulaC237H343F3N22O23
Molecular Weight3925.48 g/mol
Exact Mass3922.63
IUPAC Name3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide
SMILESC=C(C)c1ccc(C(C)C)cc1.CC(C)/C=C/C(=O)N(C)C.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCOCC1.CC(C)C1=CCC2(CC1)OCCO2.CC(C)C1=CCN(C(=O)CO)C1.CC(C)C1=CCN(C2COC2)C1.CC(C)Cc1cccc(N2CCOCC2)c1.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(-n2cccn2)cc1.CC(C)c1ccc(C(=O)C(F)(F)F)cc1.CC(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)c1ccc(C(=O)NC2COC2)cc1.CC(C)c1ccc(Cn2ccnc2)cc1.CC(C)c1ccc(N2CC(O)C2)c(C#N)c1.CC(C)c1cccc(Cn2ccnc2)c1.CC(C)c1ccnc(OC(C)(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1N1CCOCC1.Cc1cc(N2CCOCC2)ccc1C(C)C.Cc1noc(C)c1C(C)C
InChIInChI=1S/C14H21NO2.C14H21NO.C14H19NO.C14H21NO.C13H16N2O.2C13H16N2.C13H17NO2.C12H14N2.C12H19NO.C12H16.C11H11F3O.C11H18O2.C11H14O2.C10H17NO.C9H18N2O.C9H15NO2.C8H15NO2.C8H13NO.C8H11NO.C8H15NO/c1-11(2)12-4-5-13(14(10-12)16-3)15-6-8-17-9-7-15;1-11(2)14-5-4-13(10-12(14)3)15-6-8-16-9-7-15;1-11(2)12-5-7-13(8-6-12)14(16)15-9-3-4-10-15;1-12(2)10-13-4-3-5-14(11-13)15-6-8-16-9-7-15;1-9(2)10-3-4-13(11(5-10)6-14)15-7-12(16)8-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-11(2)13-5-3-4-12(8-13)9-15-7-6-14-10-15;1-9(2)10-3-5-11(6-4-10)13(15)14-12-7-16-8-12;1-10(2)11-4-6-12(7-5-11)14-9-3-8-13-14;1-9(2)10-6-7-13-11(8-10)14-12(3,4)5;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)8-3-5-9(6-4-8)10(15)11(12,13)14;1-9(2)10-3-5-11(6-4-10)12-7-8-13-11;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-3-4-11(5-9)10-6-12-7-10;1-8(2)9(12)11-6-4-10(3)5-7-11;1-7(2)8-3-4-10(5-8)9(12)6-11;1-7(2)8(10)9-3-5-11-6-4-9;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(10)9(3)4/h4-5,10-11H,6-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;3-5,11-12H,6-10H2,1-2H3;3-5,9,12,16H,7-8H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-10H,1-2H3;6-9H,1-5H3;5-8,10H,1H2,2-4H3;3-7H,1-2H3;3,9H,4-8H2,1-2H3;4-8H,1-3H3;3,8,10H,4-7H2,1-2H3;8H,4-7H2,1-3H3;3,7,11H,4-6H2,1-2H3;7H,3-6H2,1-2H3;5H,1-4H3;3-6H,1-2H3,(H,9,10);5-7H,1-4H3/b;;;;;;;;;;;;;;;;;;;;6-5+
InChIKeyGYWDMSZVFYCKQZ-RTTYHQDESA-N
XLogP47.96
TPSA475.25 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds42
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003925.48
LogP ≤ 547.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide?
The IUPAC name of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide (CID 158407363) is 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide.
What is the SMILES notation for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide?
The canonical SMILES for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide is C=C(C)c1ccc(C(C)C)cc1.CC(C)/C=C/C(=O)N(C)C.CC(C)C(=O)N1CCN(C)CC1.CC(C)C(=O)N1CCOCC1.CC(C)C1=CCC2(CC1)OCCO2.CC(C)C1=CCN(C(=O)CO)C1.CC(C)C1=CCN(C2COC2)C1.CC(C)Cc1cccc(N2CCOCC2)c1.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(-n2cccn2)cc1.CC(C)c1ccc(C(=O)C(F)(F)F)cc1.CC(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)c1ccc(C(=O)NC2COC2)cc1.CC(C)c1ccc(Cn2ccnc2)cc1.CC(C)c1ccc(N2CC(O)C2)c(C#N)c1.CC(C)c1cccc(Cn2ccnc2)c1.CC(C)c1ccnc(OC(C)(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.COc1cc(C(C)C)ccc1N1CCOCC1.Cc1cc(N2CCOCC2)ccc1C(C)C.Cc1noc(C)c1C(C)C.
What is the InChIKey of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide?
The InChIKey is GYWDMSZVFYCKQZ-RTTYHQDESA-N. The full InChI is InChI=1S/C14H21NO2.C14H21NO.C14H19NO.C14H21NO.C13H16N2O.2C13H16N2.C13H17NO2.C12H14N2.C12H19NO.C12H16.C11H11F3O.C11H18O2.C11H14O2.C10H17NO.C9H18N2O.C9H15NO2.C8H15NO2.C8H13NO.C8H11NO.C8H15NO/c1-11(2)12-4-5-13(14(10-12)16-3)15-6-8-17-9-7-15;1-11(2)14-5-4-13(10-12(14)3)15-6-8-16-9-7-15;1-11(2)12-5-7-13(8-6-12)14(16)15-9-3-4-10-15;1-12(2)10-13-4-3-5-14(11-13)15-6-8-16-9-7-15;1-9(2)10-3-4-13(11(5-10)6-14)15-7-12(16)8-15;1-11(2)13-5-3-12(4-6-13)9-15-8-7-14-10-15;1-11(2)13-5-3-4-12(8-13)9-15-7-6-14-10-15;1-9(2)10-3-5-11(6-4-10)13(15)14-12-7-16-8-12;1-10(2)11-4-6-12(7-5-11)14-9-3-8-13-14;1-9(2)10-6-7-13-11(8-10)14-12(3,4)5;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)8-3-5-9(6-4-8)10(15)11(12,13)14;1-9(2)10-3-5-11(6-4-10)12-7-8-13-11;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-3-4-11(5-9)10-6-12-7-10;1-8(2)9(12)11-6-4-10(3)5-7-11;1-7(2)8-3-4-10(5-8)9(12)6-11;1-7(2)8(10)9-3-5-11-6-4-9;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(10)9(3)4/h4-5,10-11H,6-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;5-8,11H,3-4,9-10H2,1-2H3;3-5,11-12H,6-10H2,1-2H3;3-5,9,12,16H,7-8H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-10H,1-2H3;6-9H,1-5H3;5-8,10H,1H2,2-4H3;3-7H,1-2H3;3,9H,4-8H2,1-2H3;4-8H,1-3H3;3,8,10H,4-7H2,1-2H3;8H,4-7H2,1-3H3;3,7,11H,4-6H2,1-2H3;7H,3-6H2,1-2H3;5H,1-4H3;3-6H,1-2H3,(H,9,10);5-7H,1-4H3/b;;;;;;;;;;;;;;;;;;;;6-5+.
What are the key properties of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide?
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide has a molecular weight of 3925.48 g/mol, XLogP of 47.96, 42 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;2-hydroxy-1-(3-propan-2-yl-2,5-dihydropyrrol-1-yl)ethanone;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 4-propan-2-ylbenzoate;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;4-[3-(2-methylpropyl)phenyl]morpholine;N-(oxetan-3-yl)-4-propan-2-ylbenzamide;1-(oxetan-3-yl)-3-propan-2-yl-2,5-dihydropyrrole;8-propan-2-yl-1,4-dioxaspiro[4.5]dec-7-ene;1-[(3-propan-2-ylphenyl)methyl]imidazole;1-[(4-propan-2-ylphenyl)methyl]imidazole;1-(4-propan-2-ylphenyl)pyrazole;(4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;1-propan-2-yl-4-prop-1-en-2-ylbenzene;4-propan-2-yl-1H-pyridin-2-one;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;(E)-N,N,4-trimethylpent-2-enamide is sourced from PubChem (CID 158407363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).