1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane

C180H234F2N24O14 — CID 159450049

IUPAC1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane
SMILESC.CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC#Cc1cn(C(C)(C)C)c(=O)c2ccccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OCO2.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)n1ccc([N+](=O)[O-])c1.CC(C)(C)n1cnc2cc([N+](=O)[O-])ccc21.CCCCNC(=O)Nc1ccc2ccc3c(nc(C)n3C(C)(C)C)c2c1.Cc1cc(C(C)(C)C)c(F)cc1F.Cc1cc(C)c(C(C)(C)C)cc1C.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2c1ncn2C(C)(C)C.Cc1cccc2ccn(C(C)(C)C)c(=O)c12
InChIInChI=1S/C21H28N4O.C17H19NO.C16H17NO.C14H17N3O.2C14H17NO.C13H20.C12H16N2.C11H14F2.C11H13N3O2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2.CH4/c1-6-7-12-22-20(26)24-16-10-8-15-9-11-18-19(17(15)13-16)23-14(2)25(18)21(3,4)5;1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-5-8-12-11-17(16(2,3)4)15(18)14-10-7-6-9-13(12)14;1-9(18)15-12-8-6-10-5-7-11(14(2,3)4)16-13(10)17-12;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-9-7-11(3)12(8-10(9)2)13(4,5)6;1-9-6-5-7-10-11(9)13-8-14(10)12(2,3)4;1-7-5-8(11(2,3)4)10(13)6-9(7)12;1-11(2,3)13-7-12-9-6-8(14(15)16)4-5-10(9)13;1-11(2,3)7-4-9-10(16-6-15-9)5-8(7)12(13)14;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)6-4-10-7(9)11-5-6;1-8(2,3)9-5-4-7(6-9)10(11)12;/h8-11,13H,6-7,12H2,1-5H3,(H2,22,24,26);7,9-11H,1-5H3;6-7,9-11H,1-4H3;5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;7-8H,1-6H3;5-8H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;4-5H,6H2,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H2,9,10,11);4-6H,1-3H3;1H4
InChIKeyLTGIEPARZZTLQQ-UHFFFAOYSA-N
MW2996.00 g/mol
LogP42.76
Rot. Bonds8

About 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane

1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane (PubChem CID 159450049) has the molecular formula C180H234F2N24O14 and a molecular weight of 2996.00 g/mol. Its IUPAC name is 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane.

Molecular Properties

Compound Name1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane
PubChem CID159450049
Molecular FormulaC180H234F2N24O14
Molecular Weight2996.00 g/mol
Exact Mass2993.83
IUPAC Name1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane
SMILESC.CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC#Cc1cn(C(C)(C)C)c(=O)c2ccccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OCO2.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)n1ccc([N+](=O)[O-])c1.CC(C)(C)n1cnc2cc([N+](=O)[O-])ccc21.CCCCNC(=O)Nc1ccc2ccc3c(nc(C)n3C(C)(C)C)c2c1.Cc1cc(C(C)(C)C)c(F)cc1F.Cc1cc(C)c(C(C)(C)C)cc1C.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2c1ncn2C(C)(C)C.Cc1cccc2ccn(C(C)(C)C)c(=O)c12
InChIInChI=1S/C21H28N4O.C17H19NO.C16H17NO.C14H17N3O.2C14H17NO.C13H20.C12H16N2.C11H14F2.C11H13N3O2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2.CH4/c1-6-7-12-22-20(26)24-16-10-8-15-9-11-18-19(17(15)13-16)23-14(2)25(18)21(3,4)5;1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-5-8-12-11-17(16(2,3)4)15(18)14-10-7-6-9-13(12)14;1-9(18)15-12-8-6-10-5-7-11(14(2,3)4)16-13(10)17-12;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-9-7-11(3)12(8-10(9)2)13(4,5)6;1-9-6-5-7-10-11(9)13-8-14(10)12(2,3)4;1-7-5-8(11(2,3)4)10(13)6-9(7)12;1-11(2,3)13-7-12-9-6-8(14(15)16)4-5-10(9)13;1-11(2,3)7-4-9-10(16-6-15-9)5-8(7)12(13)14;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)6-4-10-7(9)11-5-6;1-8(2,3)9-5-4-7(6-9)10(11)12;/h8-11,13H,6-7,12H2,1-5H3,(H2,22,24,26);7,9-11H,1-5H3;6-7,9-11H,1-4H3;5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;7-8H,1-6H3;5-8H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;4-5H,6H2,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H2,9,10,11);4-6H,1-3H3;1H4
InChIKeyLTGIEPARZZTLQQ-UHFFFAOYSA-N
XLogP42.76
TPSA480.99 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002996.00
LogP ≤ 542.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-3H-pyrrol-5-yl]-6-methylpyridine;4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide;[(Z)-[2-(2-hydroxy-6-methyl-1H-indol-3-yl)indol-3-ylidene]amino] acetate;5-iodo-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol;6-methyl-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol;6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine;4-(5-pyridin-2-yl-2H-pyrrol-4-yl)quinoline
CID 172946772
4-tert-butylaniline;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;1-tert-butyl-3-methylpyrrole;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;5-tert-butylpyridin-2-amine;2-fluoro-1,4-dimethylbenzene;propane
CID 157116712
1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;propane
CID 157166191
4-tert-butylaniline;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;1-tert-butyl-3-methylpyrrole;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;5-tert-butylpyridin-2-amine;ethane;2-fluoro-1,4-dimethylbenzene;methane
CID 157343027
1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;bis(5-tert-butylpyridin-2-amine);1-tert-butyl-2,4,5-trimethylbenzene;2-fluoro-1,4-dimethylbenzene;propane
CID 157380074
1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;2,4-difluoro-1-methylbenzene;N-(2-methyl-3H-benzo[e]benzimidazol-8-yl)acetamide;2-methylpropane;propane
CID 158088045
4-tert-butylaniline;1-tert-butyl-4-fluoro-2,5-dimethylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;1-tert-butyl-3-methylpyrrole;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;5-tert-butylpyridin-2-amine
CID 158177829
1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;2,4-difluoro-1-methylbenzene;ethane
CID 158228944
[4-(1,3-benzodioxol-5-ylamino)phenyl]-(4-methylpiperazin-1-yl)methanone;6-N,9-dimethyl-2-N-(3-methylbenzimidazol-5-yl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(3,4-dimethylphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;[4-(4-fluoroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone;N-(4-fluorophenyl)-6-methoxy-9-methyl-5,6,7,8-tetrahydrocarbazol-2-amine
CID 158285138
1-tert-butyl-4-fluoro-2,5-dimethylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;1-tert-butyl-3-methylpyrrole;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;bis(5-tert-butylpyridin-2-amine);1-tert-butyl-2,4,5-trimethylbenzene
CID 158286614
1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine
CID 158372004
1-tert-butyl-4-methylbenzimidazole;N-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)acetamide;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-5-nitroindole;1-tert-butyl-3-nitropyrrole;bis(5-tert-butylpyridin-2-amine);2-fluoro-1,4-dimethylbenzene;propane
CID 158466397

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane?
The IUPAC name of 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane (CID 159450049) is 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane.
What is the SMILES notation for 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane?
The canonical SMILES for 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane is C.CC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC#Cc1cn(C(C)(C)C)c(=O)c2ccccc12.CC(=O)Nc1ccc2ccc(C(C)(C)C)nc2n1.CC(C)(C)c1cc2c(cc1[N+](=O)[O-])OCO2.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnc(N)nc1.CC(C)(C)n1ccc([N+](=O)[O-])c1.CC(C)(C)n1cnc2cc([N+](=O)[O-])ccc21.CCCCNC(=O)Nc1ccc2ccc3c(nc(C)n3C(C)(C)C)c2c1.Cc1cc(C(C)(C)C)c(F)cc1F.Cc1cc(C)c(C(C)(C)C)cc1C.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2c1ncn2C(C)(C)C.Cc1cccc2ccn(C(C)(C)C)c(=O)c12.
What is the InChIKey of 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane?
The InChIKey is LTGIEPARZZTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.C17H19NO.C16H17NO.C14H17N3O.2C14H17NO.C13H20.C12H16N2.C11H14F2.C11H13N3O2.C11H13NO4.C9H14N2.C8H13N3.C8H12N2O2.CH4/c1-6-7-12-22-20(26)24-16-10-8-15-9-11-18-19(17(15)13-16)23-14(2)25(18)21(3,4)5;1-6-8-13-11-18(17(3,4)5)16(19)15-12(2)9-7-10-14(13)15;1-5-8-12-11-17(16(2,3)4)15(18)14-10-7-6-9-13(12)14;1-9(18)15-12-8-6-10-5-7-11(14(2,3)4)16-13(10)17-12;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-9-7-11(3)12(8-10(9)2)13(4,5)6;1-9-6-5-7-10-11(9)13-8-14(10)12(2,3)4;1-7-5-8(11(2,3)4)10(13)6-9(7)12;1-11(2,3)13-7-12-9-6-8(14(15)16)4-5-10(9)13;1-11(2,3)7-4-9-10(16-6-15-9)5-8(7)12(13)14;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)6-4-10-7(9)11-5-6;1-8(2,3)9-5-4-7(6-9)10(11)12;/h8-11,13H,6-7,12H2,1-5H3,(H2,22,24,26);7,9-11H,1-5H3;6-7,9-11H,1-4H3;5-8H,1-4H3,(H,15,16,17,18);2*5-9H,1-4H3;7-8H,1-6H3;5-8H,1-4H3;5-6H,1-4H3;4-7H,1-3H3;4-5H,6H2,1-3H3;4-6H,1-3H3,(H2,10,11);4-5H,1-3H3,(H2,9,10,11);4-6H,1-3H3;1H4.
What are the key properties of 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane?
1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane has a molecular weight of 2996.00 g/mol, XLogP of 42.76, 8 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-tert-butyl-2-methylbenzo[e]benzimidazol-8-yl)urea;1-tert-butyl-2,4-difluoro-5-methylbenzene;1-tert-butyl-4-methylbenzimidazole;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-8-methyl-4-prop-1-ynylisoquinolin-1-one;N-(7-tert-butyl-1,8-naphthyridin-2-yl)acetamide;1-tert-butyl-5-nitrobenzimidazole;5-tert-butyl-6-nitro-1,3-benzodioxole;1-tert-butyl-3-nitropyrrole;2-tert-butyl-4-prop-1-ynylisoquinolin-1-one;5-tert-butylpyridin-2-amine;5-tert-butylpyrimidin-2-amine;1-tert-butyl-2,4,5-trimethylbenzene;methane is sourced from PubChem (CID 159450049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).