4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate

C93H108F2IN19O23 — CID 167661298

IUPAC4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate
SMILESCN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N(C)Cc1ncc(C)c(OC)c1C)n2C.COC(=O)c1ccc2c(c1)nc(N)n2C.COc1c(C)cnc(CCI)c1C.COc1c(C)cnc(CN(C)c2nc3cc(C(=O)O)ccc3n2C)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3.C19H22N4O3.C10H14INO.C10H11N3O2.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-12-10-21-16(13(2)18(12)26-5)11-23(3)20-22-15-9-14(19(25)27-6)7-8-17(15)24(20)4;1-11-9-20-15(12(2)17(11)26-5)10-22(3)19-21-14-8-13(18(24)25)6-7-16(14)23(19)4;1-7-6-12-9(4-5-11)8(2)10(7)13-3;1-13-8-4-3-6(9(14)15-2)5-7(8)12-10(13)11;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h7-10H,11H2,1-6H3;6-9H,10H2,1-5H3,(H,24,25);6H,4-5H2,1-3H3;3-5H,1-2H3,(H2,11,12);3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3
InChIKeyRZNOJSGLJHUXGV-UHFFFAOYSA-N
MW2024.90 g/mol
LogP14.62
Rot. Bonds23

About 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate

4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 167661298) has the molecular formula C93H108F2IN19O23 and a molecular weight of 2024.90 g/mol. Its IUPAC name is 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate
PubChem CID167661298
Molecular FormulaC93H108F2IN19O23
Molecular Weight2024.90 g/mol
Exact Mass2023.69
IUPAC Name4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate
SMILESCN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N(C)Cc1ncc(C)c(OC)c1C)n2C.COC(=O)c1ccc2c(c1)nc(N)n2C.COc1c(C)cnc(CCI)c1C.COc1c(C)cnc(CN(C)c2nc3cc(C(=O)O)ccc3n2C)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O3.C19H22N4O3.C10H14INO.C10H11N3O2.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-12-10-21-16(13(2)18(12)26-5)11-23(3)20-22-15-9-14(19(25)27-6)7-8-17(15)24(20)4;1-11-9-20-15(12(2)17(11)26-5)10-22(3)19-21-14-8-13(18(24)25)6-7-16(14)23(19)4;1-7-6-12-9(4-5-11)8(2)10(7)13-3;1-13-8-4-3-6(9(14)15-2)5-7(8)12-10(13)11;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h7-10H,11H2,1-6H3;6-9H,10H2,1-5H3,(H,24,25);6H,4-5H2,1-3H3;3-5H,1-2H3,(H2,11,12);3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3
InChIKeyRZNOJSGLJHUXGV-UHFFFAOYSA-N
XLogP14.62
TPSA563.94 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002024.90
LogP ≤ 514.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
CID 157144157
N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-(2-amino-1-methylbenzimidazol-5-yl)ethanone;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 158314521
N-(5-acetyl-1-methylbenzimidazol-2-yl)imidazole-1-carbothioamide;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazol-5-yl]ethanone;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
CID 164975788
2-[Bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 134349156
2-[Bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-[2-(cyclohexen-1-yl)ethyl]benzimidazole-5-carboxylic acid
CID 134349780
2-Ethyl-4-methoxy-3,5-dimethylpyridine;4-methoxy-3,5-dimethyl-2-propylpyridine;2-methyl-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 142306412
4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzonitrile;N-(3-methoxyphenyl)-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;methyl 4-[[6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate
CID 146432641
1-[2-[Bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid
CID 151481079
4-amino-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide;1-(6-aminopyrimidin-4-yl)benzimidazole-5-carboxamide;tert-butyl N-(6-chloropyrimidin-4-yl)carbamate;tert-butyl N-[6-[4-[(4-methoxyphenyl)methylcarbamoyl]-2-nitroanilino]pyrimidin-4-yl]carbamate;4-fluoro-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide;4-fluoro-3-nitrobenzoic acid
CID 157546599
Lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide
CID 158194722
3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane
CID 158244749
(4-benzylpiperidin-1-yl)-(6-methoxy-3H-benzimidazol-5-yl)methanone;4,5-diamino-2-methoxybenzoic acid;6-methoxy-3H-benzimidazole-5-carboxylic acid;2-methoxy-4,5-dinitrobenzoic acid;2-methoxy-4-nitrobenzoic acid
CID 158479546

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate (CID 167661298) is 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate is CN.CNc1ccc(C(=O)OC)cc1N.CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(N(C)Cc1ncc(C)c(OC)c1C)n2C.COC(=O)c1ccc2c(c1)nc(N)n2C.COc1c(C)cnc(CCI)c1C.COc1c(C)cnc(CN(C)c2nc3cc(C(=O)O)ccc3n2C)c1C.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is RZNOJSGLJHUXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C19H22N4O3.C10H14INO.C10H11N3O2.C9H10N2O4.C9H12N2O2.C8H6FNO4.C7H4FNO4.CH5N/c1-12-10-21-16(13(2)18(12)26-5)11-23(3)20-22-15-9-14(19(25)27-6)7-8-17(15)24(20)4;1-11-9-20-15(12(2)17(11)26-5)10-22(3)19-21-14-8-13(18(24)25)6-7-16(14)23(19)4;1-7-6-12-9(4-5-11)8(2)10(7)13-3;1-13-8-4-3-6(9(14)15-2)5-7(8)12-10(13)11;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-8-4-3-6(5-7(8)10)9(12)13-2;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-2/h7-10H,11H2,1-6H3;6-9H,10H2,1-5H3,(H,24,25);6H,4-5H2,1-3H3;3-5H,1-2H3,(H2,11,12);3-5,10H,1-2H3;3-5,11H,10H2,1-2H3;2-4H,1H3;1-3H,(H,10,11);2H2,1H3.
What are the key properties of 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate?
4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 2024.90 g/mol, XLogP of 14.62, 23 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitrobenzoic acid;2-(2-iodoethyl)-4-methoxy-3,5-dimethylpyridine;methanamine;2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylic acid;methyl 3-amino-4-(methylamino)benzoate;methyl 2-amino-1-methylbenzimidazole-5-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-1-methylbenzimidazole-5-carboxylate;methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 167661298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).