bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid

C89H102N16O21 — CID 159424839

IUPACbis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(N)c(N)c1.CC(C)(C)OC(=O)c1ccc(N)c(N)c1.CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OC(C)(C)C)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C30H33N5O3.C19H21N3O2.C11H12N2O6.2C11H16N2O2.C7H4N2O6/c1-30(2,3)38-29(36)21-11-13-23-25(17-21)33-27(31-23)19-7-9-20(10-8-19)28-32-24-14-12-22(18-26(24)34-28)37-16-6-15-35(4)5;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-11(2,3)19-10(14)7-4-5-8(12(15)16)9(6-7)13(17)18;2*1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h7-14,17-18H,6,15-16H2,1-5H3,(H,31,33)(H,32,34);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-6H,1-3H3;2*4-6H,12-13H2,1-3H3;1-3H,(H,10,11)
InChIKeyLQFJCUZYDKROFK-UHFFFAOYSA-N
MW1731.89 g/mol
LogP16.70
Rot. Bonds23

About bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid

bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid (PubChem CID 159424839) has the molecular formula C89H102N16O21 and a molecular weight of 1731.89 g/mol. Its IUPAC name is bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid.

Molecular Properties

Compound Namebis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid
PubChem CID159424839
Molecular FormulaC89H102N16O21
Molecular Weight1731.89 g/mol
Exact Mass1730.74
IUPAC Namebis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(N)c(N)c1.CC(C)(C)OC(=O)c1ccc(N)c(N)c1.CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OC(C)(C)C)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C30H33N5O3.C19H21N3O2.C11H12N2O6.2C11H16N2O2.C7H4N2O6/c1-30(2,3)38-29(36)21-11-13-23-25(17-21)33-27(31-23)19-7-9-20(10-8-19)28-32-24-14-12-22(18-26(24)34-28)37-16-6-15-35(4)5;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-11(2,3)19-10(14)7-4-5-8(12(15)16)9(6-7)13(17)18;2*1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h7-14,17-18H,6,15-16H2,1-5H3,(H,31,33)(H,32,34);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-6H,1-3H3;2*4-6H,12-13H2,1-3H3;1-3H,(H,10,11)
InChIKeyLQFJCUZYDKROFK-UHFFFAOYSA-N
XLogP16.70
TPSA547.19 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.89
LogP ≤ 516.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-pentanediylbis(oxy-1,2-phenylene)]bis-1H-benzimidazole-5-carboxylic acid
CID 25255580
2-[4-(4-nitrophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10199454
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 162675969
2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
CID 54184518
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
4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol
CID 159113032
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-9,9a-dihydro-1H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine
CID 160208157
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2,2-difluoropropanamide;deuterio(fluoro)methane;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1,1-difluoroethyl)-3H-benzo[e]benzimidazol-5-ol;2-(1,1-difluoroethyl)-5-phenylmethoxy-3H-benzo[e]benzimidazole;2-nitro-4-phenylmethoxynaphthalen-1-amine;oxolane;4-phenylmethoxynaphthalene-1,2-diamine
CID 160992109
4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine
CID 161034053
N,1-bis(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 164954913
ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 164980477

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid?
The IUPAC name of bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid (CID 159424839) is bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid.
What is the SMILES notation for bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid?
The canonical SMILES for bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid is CC(C)(C)OC(=O)c1ccc(N)c(N)c1.CC(C)(C)OC(=O)c1ccc(N)c(N)c1.CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OC(C)(C)C)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid?
The InChIKey is LQFJCUZYDKROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3.C19H21N3O2.C11H12N2O6.2C11H16N2O2.C7H4N2O6/c1-30(2,3)38-29(36)21-11-13-23-25(17-21)33-27(31-23)19-7-9-20(10-8-19)28-32-24-14-12-22(18-26(24)34-28)37-16-6-15-35(4)5;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-11(2,3)19-10(14)7-4-5-8(12(15)16)9(6-7)13(17)18;2*1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h7-14,17-18H,6,15-16H2,1-5H3,(H,31,33)(H,32,34);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-6H,1-3H3;2*4-6H,12-13H2,1-3H3;1-3H,(H,10,11).
What are the key properties of bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid?
bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid has a molecular weight of 1731.89 g/mol, XLogP of 16.70, 23 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid is sourced from PubChem (CID 159424839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).