benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine

C223H313Cl4F9N16O10 — CID 167545267

IUPACbenzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1[nH]nc2ncccc12.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1cccc(C(=O)OCc2ccccc2)c1.CC(C)(C)c1cccc(Cl)c1F.CC(C)(C)c1cccc(F)c1F.CC(C)(C)c1ccncc1.CC(C)(C)c1ncc[nH]1.CN(C)CCOc1cccc(C(C)(C)C)c1.CN(C)CCOc1cccc(C(C)(C)C)c1.COCCNC(=O)c1cccc(C(C)(C)C)c1.COCCOc1cccc(C(C)(C)C)c1.COc1cc(F)cc(C(C)(C)C)c1.COc1ccc(Cn2cnc(C(C)(C)C)c2)cc1.Cc1cc(F)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cn1ccnc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1
InChIInChI=1S/C18H20O2.C15H20N2O.C14H21NO2.2C14H23NO.C13H20O2.C11H15FO.2C11H15F.C10H12Cl2.2C10H12ClF.2C10H12F2.C10H13N3.C10H15N.C9H13N.2C8H14N2.C7H12N2/c1-18(2,3)16-11-7-10-15(12-16)17(19)20-13-14-8-5-4-6-9-14;1-15(2,3)14-10-17(11-16-14)9-12-5-7-13(18-4)8-6-12;1-14(2,3)12-7-5-6-11(10-12)13(16)15-8-9-17-4;2*1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-6-5-7-9(10(8)12)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-7-5-4-6-11-9(7)13-12-8;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-8-4-5-9-6/h4-12H,13H2,1-3H3;5-8,10-11H,9H2,1-4H3;5-7,10H,8-9H2,1-4H3,(H,15,16);2*6-8,11H,9-10H2,1-5H3;5-7,10H,8-9H2,1-4H3;5-7H,1-4H3;2*5-7H,1-4H3;5*4-6H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-7H,11H2,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;4-5H,1-3H3,(H,8,9)
InChIKeyBSAWBWYARNCYDJ-UHFFFAOYSA-N
MW3690.85 g/mol
LogP59.50
Rot. Bonds23

About benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine

benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine (PubChem CID 167545267) has the molecular formula C223H313Cl4F9N16O10 and a molecular weight of 3690.85 g/mol. Its IUPAC name is benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine.

Molecular Properties

Compound Namebenzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine
PubChem CID167545267
Molecular FormulaC223H313Cl4F9N16O10
Molecular Weight3690.85 g/mol
Exact Mass3686.31
IUPAC Namebenzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1[nH]nc2ncccc12.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1cccc(C(=O)OCc2ccccc2)c1.CC(C)(C)c1cccc(Cl)c1F.CC(C)(C)c1cccc(F)c1F.CC(C)(C)c1ccncc1.CC(C)(C)c1ncc[nH]1.CN(C)CCOc1cccc(C(C)(C)C)c1.CN(C)CCOc1cccc(C(C)(C)C)c1.COCCNC(=O)c1cccc(C(C)(C)C)c1.COCCOc1cccc(C(C)(C)C)c1.COc1cc(F)cc(C(C)(C)C)c1.COc1ccc(Cn2cnc(C(C)(C)C)c2)cc1.Cc1cc(F)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cn1ccnc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1
InChIInChI=1S/C18H20O2.C15H20N2O.C14H21NO2.2C14H23NO.C13H20O2.C11H15FO.2C11H15F.C10H12Cl2.2C10H12ClF.2C10H12F2.C10H13N3.C10H15N.C9H13N.2C8H14N2.C7H12N2/c1-18(2,3)16-11-7-10-15(12-16)17(19)20-13-14-8-5-4-6-9-14;1-15(2,3)14-10-17(11-16-14)9-12-5-7-13(18-4)8-6-12;1-14(2,3)12-7-5-6-11(10-12)13(16)15-8-9-17-4;2*1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-6-5-7-9(10(8)12)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-7-5-4-6-11-9(7)13-12-8;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-8-4-5-9-6/h4-12H,13H2,1-3H3;5-8,10-11H,9H2,1-4H3;5-7,10H,8-9H2,1-4H3,(H,15,16);2*6-8,11H,9-10H2,1-5H3;5-7,10H,8-9H2,1-4H3;5-7H,1-4H3;2*5-7H,1-4H3;5*4-6H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-7H,11H2,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;4-5H,1-3H3,(H,8,9)
InChIKeyBSAWBWYARNCYDJ-UHFFFAOYSA-N
XLogP59.50
TPSA289.11 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003690.85
LogP ≤ 559.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
CID 160565758
4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N,N-dimethyl-4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methylphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160749355
N-tert-butyl-4-[5-[(6-fluoro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-pyridin-4-yl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;2-[2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 167693525
N-[(3-chlorophenyl)methyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;N-[2-(3-methoxyphenyl)ethyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;N-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;2-[3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;N-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 157269877
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide;4-[[8-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 157597612
N-[[2-(4-tert-butylphenyl)-6-(18F)fluoroimidazo[1,2-b]pyridazin-3-yl]methyl](18F)benzamide;2-[6-chloro-2-[4-(2-(18F)fluoroethoxy)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenylacetamide;2-[6-chloro-2-(6-(18F)fluoro-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-N,N-diethylacetamide;2-[6,8-dichloro-2-[4-(2-(18F)fluoroethoxy)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenylacetamide;2-[6,8-dichloro-2-[4-(3-(18F)fluoropropoxy)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenylacetamide;N,N-diethyl-2-[2-[4-(3-(18F)fluoropropoxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 157654913
N-[[2-(4-tert-butylphenyl)-6-fluoroimidazo[1,2-b]pyridazin-3-yl]methyl]benzamide;2-[6-chloro-2-[4-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenylacetamide;2-[6-chloro-2-(6-fluoro-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-N,N-diethylacetamide;2-[6,8-dichloro-2-[4-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenylacetamide;2-[6,8-dichloro-2-[4-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-phenylacetamide;N,N-diethyl-2-[2-[4-(3-fluoropropoxy)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 157654914
3-[C-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]carbonohydrazonoyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyridin-2-one;3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine;1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]-5-[(4-methoxyphenyl)methoxymethyl]pyridin-2-one;7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-[(4-methoxyphenyl)methoxymethyl]pyrazolo[3,4-b]pyridine
CID 158093627
2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;2-[2-[amino-(4-chlorophenyl)methyl]-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]-N,N-dimethylethanamine;3-[6-(2-aminopyrimidin-4-yl)-3H-indol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide;(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methanamine;(4-chlorophenyl)-[1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-2-yl]methanamine;methyl 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate
CID 158851581
1-[3-[4-amino-6-chloro-5-[4-(3-chloro-4-methylphenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 159383603
3-[(2S)-2-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]benzamide;3-[(2S)-2-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]ethyl]-N,N-dimethylbenzamide;1-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]ethyl]-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea;1-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea
CID 159534439
N-(2-aminoethyl)-4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methylbenzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;4-[[8-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid;4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 159820931

Frequently Asked Questions

What is the IUPAC name of benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine?
The IUPAC name of benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine (CID 167545267) is benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine.
What is the SMILES notation for benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine?
The canonical SMILES for benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine is CC(C)(C)c1[nH]nc2ncccc12.CC(C)(C)c1cc(Cl)cc(Cl)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1cccc(C(=O)OCc2ccccc2)c1.CC(C)(C)c1cccc(Cl)c1F.CC(C)(C)c1cccc(F)c1F.CC(C)(C)c1ccncc1.CC(C)(C)c1ncc[nH]1.CN(C)CCOc1cccc(C(C)(C)C)c1.CN(C)CCOc1cccc(C(C)(C)C)c1.COCCNC(=O)c1cccc(C(C)(C)C)c1.COCCOc1cccc(C(C)(C)C)c1.COc1cc(F)cc(C(C)(C)C)c1.COc1ccc(Cn2cnc(C(C)(C)C)c2)cc1.Cc1cc(F)cc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cn1ccnc1C(C)(C)C.Cn1cnc(C(C)(C)C)c1.
What is the InChIKey of benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine?
The InChIKey is BSAWBWYARNCYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C15H20N2O.C14H21NO2.2C14H23NO.C13H20O2.C11H15FO.2C11H15F.C10H12Cl2.2C10H12ClF.2C10H12F2.C10H13N3.C10H15N.C9H13N.2C8H14N2.C7H12N2/c1-18(2,3)16-11-7-10-15(12-16)17(19)20-13-14-8-5-4-6-9-14;1-15(2,3)14-10-17(11-16-14)9-12-5-7-13(18-4)8-6-12;1-14(2,3)12-7-5-6-11(10-12)13(16)15-8-9-17-4;2*1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-6-5-7-9(10(8)12)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-7-5-4-6-11-9(7)13-12-8;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-8-4-5-9-6/h4-12H,13H2,1-3H3;5-8,10-11H,9H2,1-4H3;5-7,10H,8-9H2,1-4H3,(H,15,16);2*6-8,11H,9-10H2,1-5H3;5-7,10H,8-9H2,1-4H3;5-7H,1-4H3;2*5-7H,1-4H3;5*4-6H,1-3H3;4-6H,1-3H3,(H,11,12,13);4-7H,11H2,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;4-5H,1-3H3,(H,8,9).
What are the key properties of benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine?
benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine has a molecular weight of 3690.85 g/mol, XLogP of 59.50, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine is sourced from PubChem (CID 167545267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).